(2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide

C21H36N2O — CID 157342075

IUPAC(2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide
SMILESCC(C)NCCCCCN(C)C(=O)[C@@H](Cc1ccccc1)C(C)C
InChIInChI=1S/C21H36N2O/c1-17(2)20(16-19-12-8-6-9-13-19)21(24)23(5)15-11-7-10-14-22-18(3)4/h6,8-9,12-13,17-18,20,22H,7,10-11,14-16H2,1-5H3/t20-/m0/s1
InChIKeyOJQVBDDQGHCEME-FQEVSTJZSA-N
MW332.53 g/mol
LogP4.13
Rot. Bonds11

About (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide

(2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide (PubChem CID 157342075) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide
PubChem CID157342075
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name(2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide
SMILESCC(C)NCCCCCN(C)C(=O)[C@@H](Cc1ccccc1)C(C)C
InChIInChI=1S/C21H36N2O/c1-17(2)20(16-19-12-8-6-9-13-19)21(24)23(5)15-11-7-10-14-22-18(3)4/h6,8-9,12-13,17-18,20,22H,7,10-11,14-16H2,1-5H3/t20-/m0/s1
InChIKeyOJQVBDDQGHCEME-FQEVSTJZSA-N
XLogP4.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(3-phenylpropyl)-3-(propan-2-ylamino)propanamide
CID 54925398
N-benzyl-N-methyl-4-(propan-2-ylamino)butanamide
CID 60850765
2-benzyl-N-[5-(propan-2-ylamino)pentyl]butanamide
CID 123901383
N'-methyl-N'-(2-phenylethyl)-N-propan-2-ylbutane-1,4-diamine
CID 65486365
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
CID 70550691
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid
CID 123157910
N-[(2R)-1-phenylpropan-2-yl]-N'-[(2S)-1-phenylpropan-2-yl]nonane-1,9-diamine
CID 7272117
2-benzyl-3-methyl-N-(3-methylbutan-2-yl)butanamide
CID 142050065
N-methyl-N-[4-(propan-2-ylamino)butyl]butanamide
CID 169214766
2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid
CID 103497790

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide?
The IUPAC name of (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide (CID 157342075) is (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide.
What is the SMILES notation for (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide?
The canonical SMILES for (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide is CC(C)NCCCCCN(C)C(=O)[C@@H](Cc1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide?
The InChIKey is OJQVBDDQGHCEME-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H36N2O/c1-17(2)20(16-19-12-8-6-9-13-19)21(24)23(5)15-11-7-10-14-22-18(3)4/h6,8-9,12-13,17-18,20,22H,7,10-11,14-16H2,1-5H3/t20-/m0/s1.
What are the key properties of (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide?
(2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide has a molecular weight of 332.53 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N,3-dimethyl-N-[5-(propan-2-ylamino)pentyl]butanamide is sourced from PubChem (CID 157342075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).