N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline

C29H28Cl2N3O5P — CID 98536281

IUPACN-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(N[C@@H](c2ccc(N(CCCl)CCCl)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C29H28Cl2N3O5P/c30-18-20-33(21-19-31)25-16-14-23(15-17-25)29(32-24-8-7-9-26(22-24)34(35)36)40(37,38-27-10-3-1-4-11-27)39-28-12-5-2-6-13-28/h1-17,22,29,32H,18-21H2/t29-/m1/s1
InChIKeyISRWDFHEPRJBBM-GDLZYMKVSA-N
MW600.44 g/mol
LogP8.34
Rot. Bonds14

About N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline

N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline (PubChem CID 98536281) has the molecular formula C29H28Cl2N3O5P and a molecular weight of 600.44 g/mol. Its IUPAC name is N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
PubChem CID98536281
Molecular FormulaC29H28Cl2N3O5P
Molecular Weight600.44 g/mol
Exact Mass599.11
IUPAC NameN-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(N[C@@H](c2ccc(N(CCCl)CCCl)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C29H28Cl2N3O5P/c30-18-20-33(21-19-31)25-16-14-23(15-17-25)29(32-24-8-7-9-26(22-24)34(35)36)40(37,38-27-10-3-1-4-11-27)39-28-12-5-2-6-13-28/h1-17,22,29,32H,18-21H2/t29-/m1/s1
InChIKeyISRWDFHEPRJBBM-GDLZYMKVSA-N
XLogP8.34
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.44
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile
CID 169148100
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
CID 10620922
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
CID 101428358
N-[diphenoxyphosphoryl-(3-nonoxyphenyl)methyl]aniline
CID 4977384
2-(3-nitrophenyl)-1,1-diphenylhydrazine
CID 155797950

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline?
The IUPAC name of N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline (CID 98536281) is N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline.
What is the SMILES notation for N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline?
The canonical SMILES for N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline is O=[N+]([O-])c1cccc(N[C@@H](c2ccc(N(CCCl)CCCl)cc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline?
The InChIKey is ISRWDFHEPRJBBM-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28Cl2N3O5P/c30-18-20-33(21-19-31)25-16-14-23(15-17-25)29(32-24-8-7-9-26(22-24)34(35)36)40(37,38-27-10-3-1-4-11-27)39-28-12-5-2-6-13-28/h1-17,22,29,32H,18-21H2/t29-/m1/s1.
What are the key properties of N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline?
N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline has a molecular weight of 600.44 g/mol, XLogP of 8.34, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline is sourced from PubChem (CID 98536281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).