4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide

C23H31N3O2 — CID 21105482

IUPAC4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(NC)C3)cc2)cc1
InChIInChI=1S/C23H31N3O2/c1-4-5-16-28-22-12-6-18(7-13-22)23(27)25(3)20-8-10-21(11-9-20)26-15-14-19(17-26)24-2/h6-13,19,24H,4-5,14-17H2,1-3H3
InChIKeyGMTRZUWCPYEPML-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.94
Rot. Bonds8

About 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide

4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 21105482) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide
PubChem CID21105482
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(NC)C3)cc2)cc1
InChIInChI=1S/C23H31N3O2/c1-4-5-16-28-22-12-6-18(7-13-22)23(27)25(3)20-8-10-21(11-9-20)26-15-14-19(17-26)24-2/h6-13,19,24H,4-5,14-17H2,1-3H3
InChIKeyGMTRZUWCPYEPML-UHFFFAOYSA-N
XLogP3.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[(1-amino-1-hydroxy-4-methylpentan-2-yl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58867688
4-butoxy-N-[3-fluoro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylbenzamide
CID 58866799
4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867215
N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methyl-4-phenoxybenzamide
CID 58867111
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
N-[4-[3-[acetyl-(3,3-difluorocyclobutyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 58866466
N-methylmethanamine;N-methyl-4-phenoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 142931521
N-[4-[(3aR,6aR)-5-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-fluorophenyl]-4-butoxy-N-methylbenzamide
CID 59558080
4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-(4-hydroxypiperidin-1-yl)-N-methyl-N-phenylbenzamide
CID 111331488

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide (CID 21105482) is 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide is CCCCOc1ccc(C(=O)N(C)c2ccc(N3CCC(NC)C3)cc2)cc1.
What is the InChIKey of 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is GMTRZUWCPYEPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-5-16-28-22-12-6-18(7-13-22)23(27)25(3)20-8-10-21(11-9-20)26-15-14-19(17-26)24-2/h6-13,19,24H,4-5,14-17H2,1-3H3.
What are the key properties of 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide?
4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 381.52 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-methyl-N-[4-[3-(methylamino)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 21105482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).