4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide

C22H25ClN2O3 — CID 18198372

IUPAC4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide
SMILESCOc1ccc(CN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C22H25ClN2O3/c1-28-20-12-4-16(5-13-20)15-25(19-10-11-19)21(26)3-2-14-24-22(27)17-6-8-18(23)9-7-17/h4-9,12-13,19H,2-3,10-11,14-15H2,1H3,(H,24,27)
InChIKeyALOAUXNWIUUDHW-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.05
Rot. Bonds9

About 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide

4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide (PubChem CID 18198372) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide
PubChem CID18198372
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide
SMILESCOc1ccc(CN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C22H25ClN2O3/c1-28-20-12-4-16(5-13-20)15-25(19-10-11-19)21(26)3-2-14-24-22(27)17-6-8-18(23)9-7-17/h4-9,12-13,19H,2-3,10-11,14-15H2,1H3,(H,24,27)
InChIKeyALOAUXNWIUUDHW-UHFFFAOYSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[benzyl(cyclopropyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 38252259
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-nitrobenzamide
CID 9298690
5-(carbamoylamino)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]pentanamide
CID 31449017
4-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 54869898
4-chloro-N-[4-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-4-oxobutyl]benzamide
CID 24682481
4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 17432466
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 39350832
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
N-[2-[acetyl-[(4-chlorophenyl)methyl]amino]ethyl]-4-methoxybenzamide
CID 113054840
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51220458
N-cyclopropyl-4-[[cyclopropyl-[2-(4-methoxyphenoxy)acetyl]amino]methyl]benzamide
CID 33341644

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide (CID 18198372) is 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide is COc1ccc(CN(C(=O)CCCNC(=O)c2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide?
The InChIKey is ALOAUXNWIUUDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-28-20-12-4-16(5-13-20)15-25(19-10-11-19)21(26)3-2-14-24-22(27)17-6-8-18(23)9-7-17/h4-9,12-13,19H,2-3,10-11,14-15H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide has a molecular weight of 400.91 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 18198372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).