1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide

C19H29N3O — CID 131900931

IUPAC1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H29N3O/c1-21-11-4-2-3-10-18(21)19(23)20-17-9-7-8-16(14-17)15-22-12-5-6-13-22/h7-9,14,18H,2-6,10-13,15H2,1H3,(H,20,23)
InChIKeyJSBAGGUZWPPLGP-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.10
Rot. Bonds4

About 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide

1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide (PubChem CID 131900931) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide
PubChem CID131900931
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H29N3O/c1-21-11-4-2-3-10-18(21)19(23)20-17-9-7-8-16(14-17)15-22-12-5-6-13-22/h7-9,14,18H,2-6,10-13,15H2,1H3,(H,20,23)
InChIKeyJSBAGGUZWPPLGP-UHFFFAOYSA-N
XLogP3.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylbutanoyl)-N-[3-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide
CID 131934804
1-methylsulfonyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 47086715
1-(2-amino-2-oxoethyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 131935611
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131936661
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
2-cyclopentyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 60580220
4-hydroxy-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119852977
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
N-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]cyclopent-3-ene-1-carboxamide
CID 71972865

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide (CID 131900931) is 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide is CN1CCCCCC1C(=O)Nc1cccc(CN2CCCC2)c1.
What is the InChIKey of 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide?
The InChIKey is JSBAGGUZWPPLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-21-11-4-2-3-10-18(21)19(23)20-17-9-7-8-16(14-17)15-22-12-5-6-13-22/h7-9,14,18H,2-6,10-13,15H2,1H3,(H,20,23).
What are the key properties of 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide?
1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]azepane-2-carboxamide is sourced from PubChem (CID 131900931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).