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

C20H33N3O — CID 119867271

IUPAC(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C20H33N3O/c1-20(2,3)18(21)19(24)22-14-16-8-10-17(11-9-16)15-23-12-6-4-5-7-13-23/h8-11,18H,4-7,12-15,21H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyVAEQWSNRSJVHGO-GOSISDBHSA-N
MW331.50 g/mol
LogP3.05
Rot. Bonds5

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

(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide (PubChem CID 119867271) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
PubChem CID119867271
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C20H33N3O/c1-20(2,3)18(21)19(24)22-14-16-8-10-17(11-9-16)15-23-12-6-4-5-7-13-23/h8-11,18H,4-7,12-15,21H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyVAEQWSNRSJVHGO-GOSISDBHSA-N
XLogP3.05
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

(2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845096
(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836532
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119836236
3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
CID 119867293
4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119881981
2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-phenylacetamide
CID 119867241
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
2-amino-2-phenyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119835745
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496
4-amino-3-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120594872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide (CID 119867271) is (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)NCc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide?
The InChIKey is VAEQWSNRSJVHGO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H33N3O/c1-20(2,3)18(21)19(24)22-14-16-8-10-17(11-9-16)15-23-12-6-4-5-7-13-23/h8-11,18H,4-7,12-15,21H2,1-3H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide has a molecular weight of 331.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119867271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).