N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide

C25H27ClN2O2 — CID 139707571

IUPACN-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCl
InChIInChI=1S/C25H27ClN2O2/c1-28(18-19-8-3-2-4-9-19)25(30)23(27-24(29)12-7-15-26)17-20-13-14-21-10-5-6-11-22(21)16-20/h2-6,8-11,13-14,16,23H,7,12,15,17-18H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyXCBAHBRUTOGIIB-QHCPKHFHSA-N
MW422.96 g/mol
LogP4.54
Rot. Bonds9

About N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide

N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide (PubChem CID 139707571) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide
PubChem CID139707571
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC NameN-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCl
InChIInChI=1S/C25H27ClN2O2/c1-28(18-19-8-3-2-4-9-19)25(30)23(27-24(29)12-7-15-26)17-20-13-14-21-10-5-6-11-22(21)16-20/h2-6,8-11,13-14,16,23H,7,12,15,17-18H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyXCBAHBRUTOGIIB-QHCPKHFHSA-N
XLogP4.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-hydroxy-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 4174039
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
(2S)-2-amino-N-methyl-N-[(4-methylphenyl)methyl]-3-naphthalen-2-ylpropanamide
CID 54197832
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
methyl (2R)-2-(4-hydroxybutanoylamino)-3-naphthalen-2-ylpropanoate
CID 170714861
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204
tert-butyl (2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230213
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-3-(6-chloronaphthalen-2-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 10479641
N-(5-chloropentan-2-yl)-2-naphthalen-2-ylacetamide
CID 114305681
(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid
CID 19032004
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(methylamino)butanamide
CID 119780816

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide?
The IUPAC name of N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide (CID 139707571) is N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide.
What is the SMILES notation for N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide?
The canonical SMILES for N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCl.
What is the InChIKey of N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide?
The InChIKey is XCBAHBRUTOGIIB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-28(18-19-8-3-2-4-9-19)25(30)23(27-24(29)12-7-15-26)17-20-13-14-21-10-5-6-11-22(21)16-20/h2-6,8-11,13-14,16,23H,7,12,15,17-18H2,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide?
N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide has a molecular weight of 422.96 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide is sourced from PubChem (CID 139707571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).