3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate

C22H35Cl4N4O5P — CID 10100238

IUPAC3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate
SMILESCN(C)CCCOC(=O)CC(OP(N(CCCl)CCCl)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H35Cl4N4O5P/c1-27(2)12-3-17-34-22(31)18-21(19-4-6-20(7-5-19)30(32)33)35-36(28(13-8-23)14-9-24)29(15-10-25)16-11-26/h4-7,21H,3,8-18H2,1-2H3
InChIKeyVKWPYEJIBRUZAK-UHFFFAOYSA-N
MW608.33 g/mol
LogP5.32
Rot. Bonds20

About 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate

3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate (PubChem CID 10100238) has the molecular formula C22H35Cl4N4O5P and a molecular weight of 608.33 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate
PubChem CID10100238
Molecular FormulaC22H35Cl4N4O5P
Molecular Weight608.33 g/mol
Exact Mass606.11
IUPAC Name3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate
SMILESCN(C)CCCOC(=O)CC(OP(N(CCCl)CCCl)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H35Cl4N4O5P/c1-27(2)12-3-17-34-22(31)18-21(19-4-6-20(7-5-19)30(32)33)35-36(28(13-8-23)14-9-24)29(15-10-25)16-11-26/h4-7,21H,3,8-18H2,1-2H3
InChIKeyVKWPYEJIBRUZAK-UHFFFAOYSA-N
XLogP5.32
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.33
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
ethyl 3-dimorpholin-4-ylphosphanyloxy-3-(4-nitrophenyl)propanoate
CID 10343231
3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine
CID 12874828
3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 12874829
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
dihexyl (2S,3R)-2,3-bis[6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexoxy]butanedioate
CID 102383801
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate?
The IUPAC name of 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate (CID 10100238) is 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate is CN(C)CCCOC(=O)CC(OP(N(CCCl)CCCl)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate?
The InChIKey is VKWPYEJIBRUZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35Cl4N4O5P/c1-27(2)12-3-17-34-22(31)18-21(19-4-6-20(7-5-19)30(32)33)35-36(28(13-8-23)14-9-24)29(15-10-25)16-11-26/h4-7,21H,3,8-18H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate?
3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate has a molecular weight of 608.33 g/mol, XLogP of 5.32, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 3-[bis[bis(2-chloroethyl)amino]phosphanyloxy]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 10100238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).