N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide

C21H23N3O5 — CID 9298690

IUPACN-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide
SMILESCOc1ccc(CN(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1
InChIInChI=1S/C21H23N3O5/c1-29-19-10-2-15(3-11-19)14-23(17-8-9-17)20(25)12-13-22-21(26)16-4-6-18(7-5-16)24(27)28/h2-7,10-11,17H,8-9,12-14H2,1H3,(H,22,26)
InChIKeyFJCZMGRXNSPKBE-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.91
Rot. Bonds9

About N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 9298690) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID9298690
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide
SMILESCOc1ccc(CN(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1
InChIInChI=1S/C21H23N3O5/c1-29-19-10-2-15(3-11-19)14-23(17-8-9-17)20(25)12-13-22-21(26)16-4-6-18(7-5-16)24(27)28/h2-7,10-11,17H,8-9,12-14H2,1H3,(H,22,26)
InChIKeyFJCZMGRXNSPKBE-UHFFFAOYSA-N
XLogP2.91
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide
CID 18198372
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51220458
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699690
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 39350832
N-cyclopropyl-4-[[cyclopropyl-[2-(4-methoxyphenoxy)acetyl]amino]methyl]benzamide
CID 33341644
5-(carbamoylamino)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]pentanamide
CID 31449017
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-4-nitrobenzamide
CID 9298269
N-[3-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropyl]benzamide
CID 39968084
4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9298751

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide (CID 9298690) is N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide is COc1ccc(CN(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)cc1.
What is the InChIKey of N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is FJCZMGRXNSPKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-29-19-10-2-15(3-11-19)14-23(17-8-9-17)20(25)12-13-22-21(26)16-4-6-18(7-5-16)24(27)28/h2-7,10-11,17H,8-9,12-14H2,1H3,(H,22,26).
What are the key properties of N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 397.43 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 9298690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).