3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine

C30H52Cl2N4O13P2 — CID 157432653

IUPAC3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine
SMILESCCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(C)CCCCCl.CCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCO)CCCCCl
InChIInChI=1S/C16H28ClN2O7P.C14H24ClN2O6P/c1-2-12-24-14-27(23,18(10-5-11-20)9-4-3-8-17)25-13-15-6-7-16(26-15)19(21)22;1-3-10-21-12-24(20,16(2)9-5-4-8-15)22-11-13-6-7-14(23-13)17(18)19/h6-7,20H,2-5,8-14H2,1H3;6-7H,3-5,8-12H2,1-2H3
InChIKeyBQSNBODZCINZHD-UHFFFAOYSA-N
MW809.61 g/mol
LogP8.22
Rot. Bonds29

About 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine

3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine (PubChem CID 157432653) has the molecular formula C30H52Cl2N4O13P2 and a molecular weight of 809.61 g/mol. Its IUPAC name is 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine.

Molecular Properties

Compound Name3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine
PubChem CID157432653
Molecular FormulaC30H52Cl2N4O13P2
Molecular Weight809.61 g/mol
Exact Mass808.24
IUPAC Name3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine
SMILESCCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(C)CCCCCl.CCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCO)CCCCCl
InChIInChI=1S/C16H28ClN2O7P.C14H24ClN2O6P/c1-2-12-24-14-27(23,18(10-5-11-20)9-4-3-8-17)25-13-15-6-7-16(26-15)19(21)22;1-3-10-21-12-24(20,16(2)9-5-4-8-15)22-11-13-6-7-14(23-13)17(18)19/h6-7,20H,2-5,8-14H2,1H3;6-7H,3-5,8-12H2,1-2H3
InChIKeyBQSNBODZCINZHD-UHFFFAOYSA-N
XLogP8.22
TPSA210.33 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.61
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol
CID 157432654
2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953828
4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine
CID 46224313
(2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid
CID 11692262
N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
CID 58463660
5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid
CID 59504257
2-(dipropoxyphosphorylmethyl)-5-nitrofuran
CID 71392787
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
CID 54309944
3-[4-[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 58798954
5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid
CID 24863192
N-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]propan-1-amine
CID 62338618

Frequently Asked Questions

What is the IUPAC name of 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine?
The IUPAC name of 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine (CID 157432653) is 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine.
What is the SMILES notation for 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine?
The canonical SMILES for 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine is CCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(C)CCCCCl.CCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCO)CCCCCl.
What is the InChIKey of 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine?
The InChIKey is BQSNBODZCINZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN2O7P.C14H24ClN2O6P/c1-2-12-24-14-27(23,18(10-5-11-20)9-4-3-8-17)25-13-15-6-7-16(26-15)19(21)22;1-3-10-21-12-24(20,16(2)9-5-4-8-15)22-11-13-6-7-14(23-13)17(18)19/h6-7,20H,2-5,8-14H2,1H3;6-7H,3-5,8-12H2,1-2H3.
What are the key properties of 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine?
3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine has a molecular weight of 809.61 g/mol, XLogP of 8.22, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine is sourced from PubChem (CID 157432653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).