benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate

C19H18N2O4 — CID 170462993

IUPACbenzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
SMILESCc1cc([N+](=O)[O-])ccc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c1-15-13-18(21(23)24)11-10-17(15)9-5-6-12-20-19(22)25-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22)
InChIKeyWVLPVGXESPNEQP-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.57
Rot. Bonds5

About benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170462993) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170462993
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namebenzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
SMILESCc1cc([N+](=O)[O-])ccc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c1-15-13-18(21(23)24)11-10-17(15)9-5-6-12-20-19(22)25-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22)
InChIKeyWVLPVGXESPNEQP-UHFFFAOYSA-N
XLogP3.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]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

benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463482
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate (CID 170462993) is benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate is Cc1cc([N+](=O)[O-])ccc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is WVLPVGXESPNEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-15-13-18(21(23)24)11-10-17(15)9-5-6-12-20-19(22)25-14-16-7-3-2-4-8-16/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,20,22).
What are the key properties of benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 338.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).