[1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate

C25H29N3O3 — CID 174391365

IUPAC[1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate
SMILESCNC(=O)OC(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)NC
InChIInChI=1S/C25H29N3O3/c1-26-22(16-19-13-14-20-11-7-8-12-21(20)15-19)24(29)28(3)23(31-25(30)27-2)17-18-9-5-4-6-10-18/h4-15,22-23,26H,16-17H2,1-3H3,(H,27,30)
InChIKeyLVJOLIYCXXWCRQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.35
Rot. Bonds8

About [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate

[1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate (PubChem CID 174391365) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate
PubChem CID174391365
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate
SMILESCNC(=O)OC(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)NC
InChIInChI=1S/C25H29N3O3/c1-26-22(16-19-13-14-20-11-7-8-12-21(20)15-19)24(29)28(3)23(31-25(30)27-2)17-18-9-5-4-6-10-18/h4-15,22-23,26H,16-17H2,1-3H3,(H,27,30)
InChIKeyLVJOLIYCXXWCRQ-UHFFFAOYSA-N
XLogP3.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22326951
N-[1-(2-acetyl-2-methylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-N-methyl-2-(methylamino)-3-naphthalen-2-ylpropanamide
CID 18704633
(2R)-N-methyl-2-[methyl-[(2R)-2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenyl-N-(2-pyridin-2-ylethyl)propanamide
CID 20587656
(2R)-2-[methyl-[(2R)-2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 54363069
tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091
(2R)-N-[(2R)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N-methyl-2-(methylamino)-3-naphthalen-2-ylpropanamide
CID 54043462
2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 22327096
(2S)-6-acetamido-N,N-dimethyl-2-[[2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 70292290
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10791760
(2R)-N-[(2R)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methyl-2-(methylamino)-3-naphthalen-2-ylpropanamide
CID 11113984
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(naphthalen-2-ylmethyl)butanediamide
CID 74999760

Frequently Asked Questions

What is the IUPAC name of [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate?
The IUPAC name of [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate (CID 174391365) is [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate.
What is the SMILES notation for [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate?
The canonical SMILES for [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate is CNC(=O)OC(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)NC.
What is the InChIKey of [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate?
The InChIKey is LVJOLIYCXXWCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-26-22(16-19-13-14-20-11-7-8-12-21(20)15-19)24(29)28(3)23(31-25(30)27-2)17-18-9-5-4-6-10-18/h4-15,22-23,26H,16-17H2,1-3H3,(H,27,30).
What are the key properties of [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate?
[1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate has a molecular weight of 419.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl] N-methylcarbamate is sourced from PubChem (CID 174391365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).