benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate

C23H21N3O4 — CID 71521198

IUPACbenzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate
SMILESNCc1cc([N+](=O)[O-])ccc1/C=C/c1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O4/c24-15-20-14-22(26(28)29)13-10-19(20)9-6-17-7-11-21(12-8-17)25-23(27)30-16-18-4-2-1-3-5-18/h1-14H,15-16,24H2,(H,25,27)/b9-6+
InChIKeyJAQXUYKYLQILDX-RMKNXTFCSA-N
MW403.44 g/mol
LogP4.97
Rot. Bonds7

About benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate

benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate (PubChem CID 71521198) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate
PubChem CID71521198
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namebenzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate
SMILESNCc1cc([N+](=O)[O-])ccc1/C=C/c1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O4/c24-15-20-14-22(26(28)29)13-10-19(20)9-6-17-7-11-21(12-8-17)25-23(27)30-16-18-4-2-1-3-5-18/h1-14H,15-16,24H2,(H,25,27)/b9-6+
InChIKeyJAQXUYKYLQILDX-RMKNXTFCSA-N
XLogP4.97
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
benzyl N-(4-nitroanilino)carbamate
CID 101274161
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454
4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472502
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
CID 169471978
benzyl N-(3-nitroanilino)carbamate
CID 11414973
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate (CID 71521198) is benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate is NCc1cc([N+](=O)[O-])ccc1/C=C/c1ccc(NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate?
The InChIKey is JAQXUYKYLQILDX-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H21N3O4/c24-15-20-14-22(26(28)29)13-10-19(20)9-6-17-7-11-21(12-8-17)25-23(27)30-16-18-4-2-1-3-5-18/h1-14H,15-16,24H2,(H,25,27)/b9-6+.
What are the key properties of benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate?
benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate has a molecular weight of 403.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(E)-2-[2-(aminomethyl)-4-nitrophenyl]ethenyl]phenyl]carbamate is sourced from PubChem (CID 71521198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).