2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide

C34H35BrN2O3 — CID 133253044

IUPAC2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C34H35BrN2O3/c35-28-16-9-13-26(21-28)23-37(33(38)24-40-32-20-10-15-27-14-7-8-19-30(27)32)31(22-25-11-3-1-4-12-25)34(39)36-29-17-5-2-6-18-29/h1,3-4,7-16,19-21,29,31H,2,5-6,17-18,22-24H2,(H,36,39)
InChIKeyTWQCTOLATPXBIL-UHFFFAOYSA-N
MW599.57 g/mol
LogP7.07
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253044) has the molecular formula C34H35BrN2O3 and a molecular weight of 599.57 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253044
Molecular FormulaC34H35BrN2O3
Molecular Weight599.57 g/mol
Exact Mass598.18
IUPAC Name2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C34H35BrN2O3/c35-28-16-9-13-26(21-28)23-37(33(38)24-40-32-20-10-15-27-14-7-8-19-30(27)32)31(22-25-11-3-1-4-12-25)34(39)36-29-17-5-2-6-18-29/h1,3-4,7-16,19-21,29,31H,2,5-6,17-18,22-24H2,(H,36,39)
InChIKeyTWQCTOLATPXBIL-UHFFFAOYSA-N
XLogP7.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100521955
(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632283
N-cyclohexyl-2-[(4-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133176812
(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100604461
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100589127
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249490
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100662131
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100521874
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253044) is 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12.
What is the InChIKey of 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is TWQCTOLATPXBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrN2O3/c35-28-16-9-13-26(21-28)23-37(33(38)24-40-32-20-10-15-27-14-7-8-19-30(27)32)31(22-25-11-3-1-4-12-25)34(39)36-29-17-5-2-6-18-29/h1,3-4,7-16,19-21,29,31H,2,5-6,17-18,22-24H2,(H,36,39).
What are the key properties of 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 599.57 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).