benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate

C19H21N3O4 — CID 170494653

IUPACbenzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate
SMILESCc1cc(C=CCCNC(=O)OCc2ccccc2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4/c1-14-11-16(18(20)17(12-14)22(24)25)9-5-6-10-21-19(23)26-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13,20H2,1H3,(H,21,23)
InChIKeyCHMAXBKHCXDYIB-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.82
Rot. Bonds7

About benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate

benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170494653) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate
PubChem CID170494653
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namebenzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate
SMILESCc1cc(C=CCCNC(=O)OCc2ccccc2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4/c1-14-11-16(18(20)17(12-14)22(24)25)9-5-6-10-21-19(23)26-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13,20H2,1H3,(H,21,23)
InChIKeyCHMAXBKHCXDYIB-UHFFFAOYSA-N
XLogP3.82
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
CID 170494685
benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494640
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454
benzyl N-[3-(2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472067
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
benzyl N-[3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enyl]carbamate
CID 169472256

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate (CID 170494653) is benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate is Cc1cc(C=CCCNC(=O)OCc2ccccc2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is CHMAXBKHCXDYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-14-11-16(18(20)17(12-14)22(24)25)9-5-6-10-21-19(23)26-13-15-7-3-2-4-8-15/h2-5,7-9,11-12H,6,10,13,20H2,1H3,(H,21,23).
What are the key properties of benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate?
benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 355.39 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).