4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide

C14H18ClN3O3 — CID 107401352

IUPAC4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide
SMILESCCN(CC1CCC1)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18ClN3O3/c1-2-17(8-9-4-3-5-9)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h6-7,9H,2-5,8,16H2,1H3
InChIKeyYPKPBALSKUYAKT-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.09
Rot. Bonds5

About 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide

4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide (PubChem CID 107401352) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide
PubChem CID107401352
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide
SMILESCCN(CC1CCC1)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18ClN3O3/c1-2-17(8-9-4-3-5-9)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h6-7,9H,2-5,8,16H2,1H3
InChIKeyYPKPBALSKUYAKT-UHFFFAOYSA-N
XLogP3.09
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
4-amino-3-chloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 62154937
4-amino-3-chloro-N-ethyl-N-(2-methoxyethyl)-5-nitrobenzamide
CID 62162114
4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide
CID 62186654
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
CID 63939918
N-(cyclobutylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 107398303
3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-sulfamoylbenzamide
CID 107400421
N-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
CID 115532732
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide?
The IUPAC name of 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide (CID 107401352) is 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide.
What is the SMILES notation for 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide?
The canonical SMILES for 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide is CCN(CC1CCC1)C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide?
The InChIKey is YPKPBALSKUYAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-17(8-9-4-3-5-9)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide?
4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide has a molecular weight of 311.77 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide is sourced from PubChem (CID 107401352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).