ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate

C21H24ClNO3 — CID 127039679

IUPACethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H24ClNO3/c1-3-16(21(25)26-4-2)13-15-9-11-17(12-10-15)20(24)23-14-18-7-5-6-8-19(18)22/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,24)
InChIKeyNPOMDQNTYQQTNG-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.40
Rot. Bonds8

About ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate

ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate (PubChem CID 127039679) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate
PubChem CID127039679
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Nameethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H24ClNO3/c1-3-16(21(25)26-4-2)13-15-9-11-17(12-10-15)20(24)23-14-18-7-5-6-8-19(18)22/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,24)
InChIKeyNPOMDQNTYQQTNG-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-ethylbenzamide
CID 2097068
2-chloro-N-(2-phenylpropyl)benzamide
CID 3116854
2-(2-Chlorophenyl)-2-oxoethyl (benzoylamino)acetate
CID 1615618
2-chloro-4-methyl-N-(3-phenylpropyl)benzamide
CID 2234904
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
(2-Chloro-6-fluorophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 954137
N-[(2-chlorophenyl)methyl]-4-phenylbenzamide
CID 2430746
N-[(2,4-dichlorophenyl)methyl]-4-ethylbenzamide
CID 2707305
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate
CID 4876593
methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 41498877
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017
Ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127040583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate (CID 127039679) is ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The InChIKey is NPOMDQNTYQQTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-3-16(21(25)26-4-2)13-15-9-11-17(12-10-15)20(24)23-14-18-7-5-6-8-19(18)22/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate has a molecular weight of 373.88 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]methyl]butanoate is sourced from PubChem (CID 127039679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).