N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine

C32H50N8O6 — CID 88749784

IUPACN',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine
SMILESCN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])N(CCCCN)C(=C[N+](=O)[O-])NCCCOc2cccc(CN(C)C)c2)c1
InChIInChI=1S/C32H50N8O6/c1-36(2)23-27-11-7-13-29(21-27)45-19-9-16-34-31(25-39(41)42)38(18-6-5-15-33)32(26-40(43)44)35-17-10-20-46-30-14-8-12-28(22-30)24-37(3)4/h7-8,11-14,21-22,25-26,34-35H,5-6,9-10,15-20,23-24,33H2,1-4H3
InChIKeySLOHALJLHUDWMZ-UHFFFAOYSA-N
MW642.80 g/mol
LogP3.42
Rot. Bonds24

About N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine

N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine (PubChem CID 88749784) has the molecular formula C32H50N8O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine
PubChem CID88749784
Molecular FormulaC32H50N8O6
Molecular Weight642.80 g/mol
Exact Mass642.39
IUPAC NameN',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine
SMILESCN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])N(CCCCN)C(=C[N+](=O)[O-])NCCCOc2cccc(CN(C)C)c2)c1
InChIInChI=1S/C32H50N8O6/c1-36(2)23-27-11-7-13-29(21-27)45-19-9-16-34-31(25-39(41)42)38(18-6-5-15-33)32(26-40(43)44)35-17-10-20-46-30-14-8-12-28(22-30)24-37(3)4/h7-8,11-14,21-22,25-26,34-35H,5-6,9-10,15-20,23-24,33H2,1-4H3
InChIKeySLOHALJLHUDWMZ-UHFFFAOYSA-N
XLogP3.42
TPSA164.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 67946533
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 70538402
(Z)-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N'-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 12816959
1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70572695
1-N-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]propyl]-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70575271
methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
CID 54050323
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitro-N-(2-phenylethyl)ethanimidamide
CID 54121033
1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
CID 67946539
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
N-(3-aminopropyl)-3-[(dimethylamino)methyl]benzamide
CID 84613738
N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
CID 70547227

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine?
The IUPAC name of N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine (CID 88749784) is N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine.
What is the SMILES notation for N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine?
The canonical SMILES for N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine is CN(C)Cc1cccc(OCCCNC(=C[N+](=O)[O-])N(CCCCN)C(=C[N+](=O)[O-])NCCCOc2cccc(CN(C)C)c2)c1.
What is the InChIKey of N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine?
The InChIKey is SLOHALJLHUDWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N8O6/c1-36(2)23-27-11-7-13-29(21-27)45-19-9-16-34-31(25-39(41)42)38(18-6-5-15-33)32(26-40(43)44)35-17-10-20-46-30-14-8-12-28(22-30)24-37(3)4/h7-8,11-14,21-22,25-26,34-35H,5-6,9-10,15-20,23-24,33H2,1-4H3.
What are the key properties of N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine?
N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine has a molecular weight of 642.80 g/mol, XLogP of 3.42, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[1-[3-[3-[(dimethylamino)methyl]phenoxy]propylamino]-2-nitroethenyl]butane-1,4-diamine is sourced from PubChem (CID 88749784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).