(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide

C20H33N3O — CID 119867379

IUPAC(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C20H33N3O/c1-16(2)12-19(21)20(24)22-14-17-8-7-9-18(13-17)15-23-10-5-3-4-6-11-23/h7-9,13,16,19H,3-6,10-12,14-15,21H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyGNUXBJRITHOWEB-IBGZPJMESA-N
MW331.50 g/mol
LogP3.05
Rot. Bonds7

About (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide

(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide (PubChem CID 119867379) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
PubChem CID119867379
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C20H33N3O/c1-16(2)12-19(21)20(24)22-14-17-8-7-9-18(13-17)15-23-10-5-3-4-6-11-23/h7-9,13,16,19H,3-6,10-12,14-15,21H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyGNUXBJRITHOWEB-IBGZPJMESA-N
XLogP3.05
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120502898
2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 120669979
(2S)-2-amino-4-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pentanamide
CID 119901452
3-amino-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119847390
(2R)-2-phenoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94099373
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
2-(2-chlorophenoxy)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189350
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119836236
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide (CID 119867379) is (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide?
The InChIKey is GNUXBJRITHOWEB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H33N3O/c1-16(2)12-19(21)20(24)22-14-17-8-7-9-18(13-17)15-23-10-5-3-4-6-11-23/h7-9,13,16,19H,3-6,10-12,14-15,21H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide?
(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide has a molecular weight of 331.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide is sourced from PubChem (CID 119867379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).