4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide

C13H17ClN4O3 — CID 62979445

IUPAC4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide
SMILESCN(CCNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H17ClN4O3/c1-17(9-2-3-9)5-4-16-13(19)8-6-10(14)12(15)11(7-8)18(20)21/h6-7,9H,2-5,15H2,1H3,(H,16,19)
InChIKeyFQGWHYNOHIOQJU-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.65
Rot. Bonds6

About 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide

4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide (PubChem CID 62979445) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide
PubChem CID62979445
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide
SMILESCN(CCNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H17ClN4O3/c1-17(9-2-3-9)5-4-16-13(19)8-6-10(14)12(15)11(7-8)18(20)21/h6-7,9H,2-5,15H2,1H3,(H,16,19)
InChIKeyFQGWHYNOHIOQJU-UHFFFAOYSA-N
XLogP1.65
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
6-amino-5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]pyridine-3-carboxamide
CID 62728599
4-amino-3-chloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 62154937
4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzamide
CID 62059516
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139
4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
CID 62159802
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide
CID 107401352
4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64525774

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide?
The IUPAC name of 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide (CID 62979445) is 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide?
The canonical SMILES for 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide is CN(CCNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide?
The InChIKey is FQGWHYNOHIOQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-17(9-2-3-9)5-4-16-13(19)8-6-10(14)12(15)11(7-8)18(20)21/h6-7,9H,2-5,15H2,1H3,(H,16,19).
What are the key properties of 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide?
4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide has a molecular weight of 312.76 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 62979445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).