2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide

C20H19ClN4O5 — CID 121062477

IUPAC2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide
SMILESO=C(NCCNC(=O)C1CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C20H19ClN4O5/c21-17-8-7-15(25(29)30)11-16(17)20(28)24-14-5-3-13(4-6-14)19(27)23-10-9-22-18(26)12-1-2-12/h3-8,11-12H,1-2,9-10H2,(H,22,26)(H,23,27)(H,24,28)
InChIKeyXICDAKWZYNBZCT-UHFFFAOYSA-N
MW430.85 g/mol
LogP2.76
Rot. Bonds8

About 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide

2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide (PubChem CID 121062477) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide
PubChem CID121062477
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC Name2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide
SMILESO=C(NCCNC(=O)C1CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C20H19ClN4O5/c21-17-8-7-15(25(29)30)11-16(17)20(28)24-14-5-3-13(4-6-14)19(27)23-10-9-22-18(26)12-1-2-12/h3-8,11-12H,1-2,9-10H2,(H,22,26)(H,23,27)(H,24,28)
InChIKeyXICDAKWZYNBZCT-UHFFFAOYSA-N
XLogP2.76
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[2-(cyclopropanecarbonylamino)ethyl]-4-[(3,4-dichlorophenyl)carbamoylamino]benzamide
CID 121062566
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
5-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-2-methoxybenzamide
CID 121062446
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-chloro-5-nitro-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 78788516
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-2-(4-methylbenzoyl)benzamide
CID 121062466

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide (CID 121062477) is 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide is O=C(NCCNC(=O)C1CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide?
The InChIKey is XICDAKWZYNBZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5/c21-17-8-7-15(25(29)30)11-16(17)20(28)24-14-5-3-13(4-6-14)19(27)23-10-9-22-18(26)12-1-2-12/h3-8,11-12H,1-2,9-10H2,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide?
2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide has a molecular weight of 430.85 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-5-nitrobenzamide is sourced from PubChem (CID 121062477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).