benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate

C29H28N3O7P — CID 155527418

IUPACbenzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate
SMILESCN(C)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H28N3O7P/c1-31(2)26-19-18-23(20-27(26)32(34)35)28(30-29(33)37-21-22-12-6-3-7-13-22)40(36,38-24-14-8-4-9-15-24)39-25-16-10-5-11-17-25/h3-20,28H,21H2,1-2H3,(H,30,33)
InChIKeyMGHCTLAQRNFZQB-UHFFFAOYSA-N
MW561.53 g/mol
LogP6.94
Rot. Bonds11

About benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate

benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate (PubChem CID 155527418) has the molecular formula C29H28N3O7P and a molecular weight of 561.53 g/mol. Its IUPAC name is benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate
PubChem CID155527418
Molecular FormulaC29H28N3O7P
Molecular Weight561.53 g/mol
Exact Mass561.17
IUPAC Namebenzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate
SMILESCN(C)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H28N3O7P/c1-31(2)26-19-18-23(20-27(26)32(34)35)28(30-29(33)37-21-22-12-6-3-7-13-22)40(36,38-24-14-8-4-9-15-24)39-25-16-10-5-11-17-25/h3-20,28H,21H2,1-2H3,(H,30,33)
InChIKeyMGHCTLAQRNFZQB-UHFFFAOYSA-N
XLogP6.94
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 11548492
benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
CID 23420217
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10723348
benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10604291
[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 66661184

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate?
The IUPAC name of benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate (CID 155527418) is benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate.
What is the SMILES notation for benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate?
The canonical SMILES for benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate is CN(C)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate?
The InChIKey is MGHCTLAQRNFZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N3O7P/c1-31(2)26-19-18-23(20-27(26)32(34)35)28(30-29(33)37-21-22-12-6-3-7-13-22)40(36,38-24-14-8-4-9-15-24)39-25-16-10-5-11-17-25/h3-20,28H,21H2,1-2H3,(H,30,33).
What are the key properties of benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate?
benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate has a molecular weight of 561.53 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate is sourced from PubChem (CID 155527418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).