N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C29H32Cl2N2O2 — CID 133227734

IUPACN-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C29H32Cl2N2O2/c1-4-21(3)32-29(35)27(17-22-11-6-5-7-12-22)33(19-23-13-8-10-20(2)16-23)28(34)18-24-25(30)14-9-15-26(24)31/h5-16,21,27H,4,17-19H2,1-3H3,(H,32,35)
InChIKeyLANCWPVBRAXODS-UHFFFAOYSA-N
MW511.49 g/mol
LogP6.40
Rot. Bonds10

About N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227734) has the molecular formula C29H32Cl2N2O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227734
Molecular FormulaC29H32Cl2N2O2
Molecular Weight511.49 g/mol
Exact Mass510.18
IUPAC NameN-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C29H32Cl2N2O2/c1-4-21(3)32-29(35)27(17-22-11-6-5-7-12-22)33(19-23-13-8-10-20(2)16-23)28(34)18-24-25(30)14-9-15-26(24)31/h5-16,21,27H,4,17-19H2,1-3H3,(H,32,35)
InChIKeyLANCWPVBRAXODS-UHFFFAOYSA-N
XLogP6.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677093
N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133228415
N-butan-2-yl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227416
(2S)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598379
N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153400
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133233824
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233482
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545882
2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228744
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133221141
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133228414
N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133220811

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227734) is N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is LANCWPVBRAXODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2/c1-4-21(3)32-29(35)27(17-22-11-6-5-7-12-22)33(19-23-13-8-10-20(2)16-23)28(34)18-24-25(30)14-9-15-26(24)31/h5-16,21,27H,4,17-19H2,1-3H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 511.49 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).