N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide

C28H37N3O3 — CID 60604811

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C28H37N3O3/c1-2-34-26-15-6-5-13-24(26)28(33)31-18-10-14-25(31)27(32)29-20-22-11-9-12-23(19-22)21-30-16-7-3-4-8-17-30/h5-6,9,11-13,15,19,25H,2-4,7-8,10,14,16-18,20-21H2,1H3,(H,29,32)
InChIKeyWJRVFWJSPVAFNR-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.38
Rot. Bonds8

About N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide (PubChem CID 60604811) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
PubChem CID60604811
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C28H37N3O3/c1-2-34-26-15-6-5-13-24(26)28(33)31-18-10-14-25(31)27(32)29-20-22-11-9-12-23(19-22)21-30-16-7-3-4-8-17-30/h5-6,9,11-13,15,19,25H,2-4,7-8,10,14,16-18,20-21H2,1H3,(H,29,32)
InChIKeyWJRVFWJSPVAFNR-UHFFFAOYSA-N
XLogP4.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethoxybenzoyl)-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 55622753
1-(2-ethoxybenzoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 136576678
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
1-(2-ethoxybenzoyl)-N-[2-[ethyl(methyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 60592901
1-(2-ethoxybenzoyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrrolidine-2-carboxamide
CID 138998505
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 56576280
(2R)-1-[(2R)-1-(2-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049738
(2R)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 51953533
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917846
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 17388879
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide (CID 60604811) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide is CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is WJRVFWJSPVAFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-2-34-26-15-6-5-13-24(26)28(33)31-18-10-14-25(31)27(32)29-20-22-11-9-12-23(19-22)21-30-16-7-3-4-8-17-30/h5-6,9,11-13,15,19,25H,2-4,7-8,10,14,16-18,20-21H2,1H3,(H,29,32).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 60604811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).