(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide

C21H34N4O2 — CID 119871145

IUPAC(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(NC(=O)CN2CCCCCCC2)cc1
InChIInChI=1S/C21H34N4O2/c1-21(2,3)19(22)20(27)24-17-11-9-16(10-12-17)23-18(26)15-25-13-7-5-4-6-8-14-25/h9-12,19H,4-8,13-15,22H2,1-3H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyKIRJICJEFOTELR-LJQANCHMSA-N
MW374.53 g/mol
LogP3.20
Rot. Bonds5

About (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide (PubChem CID 119871145) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide
PubChem CID119871145
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(NC(=O)CN2CCCCCCC2)cc1
InChIInChI=1S/C21H34N4O2/c1-21(2,3)19(22)20(27)24-17-11-9-16(10-12-17)23-18(26)15-25-13-7-5-4-6-8-14-25/h9-12,19H,4-8,13-15,22H2,1-3H3,(H,23,26)(H,24,27)/t19-/m1/s1
InChIKeyKIRJICJEFOTELR-LJQANCHMSA-N
XLogP3.20
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594
3-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylbutanamide;dihydrochloride
CID 120502947
2-amino-N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 120669658
2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-phenylacetamide
CID 119871125
2,2-dimethyl-N-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]propanamide
CID 858395
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885629
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylbutanoylamino)phenyl]butanamide
CID 119703637
2-(azepan-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8895959
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide (CID 119871145) is (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(NC(=O)CN2CCCCCCC2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide?
The InChIKey is KIRJICJEFOTELR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-21(2,3)19(22)20(27)24-17-11-9-16(10-12-17)23-18(26)15-25-13-7-5-4-6-8-14-25/h9-12,19H,4-8,13-15,22H2,1-3H3,(H,23,26)(H,24,27)/t19-/m1/s1.
What are the key properties of (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide has a molecular weight of 374.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119871145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).