ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate

C29H33ClN4O3 — CID 46371735

IUPACethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(NC(=O)Nc2ccc(CC)cc2)c1
InChIInChI=1S/C29H33ClN4O3/c1-4-21-7-11-24(12-8-21)31-29(36)32-25-18-22(28(35)37-5-2)9-13-26(25)33-14-16-34(17-15-33)27-19-23(30)10-6-20(27)3/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,31,32,36)
InChIKeyCVWCPQQRUJXVPB-UHFFFAOYSA-N
MW521.06 g/mol
LogP6.36
Rot. Bonds7

About ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate

ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate (PubChem CID 46371735) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate
PubChem CID46371735
Molecular FormulaC29H33ClN4O3
Molecular Weight521.06 g/mol
Exact Mass520.22
IUPAC Nameethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(NC(=O)Nc2ccc(CC)cc2)c1
InChIInChI=1S/C29H33ClN4O3/c1-4-21-7-11-24(12-8-21)31-29(36)32-25-18-22(28(35)37-5-2)9-13-26(25)33-14-16-34(17-15-33)27-19-23(30)10-6-20(27)3/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,31,32,36)
InChIKeyCVWCPQQRUJXVPB-UHFFFAOYSA-N
XLogP6.36
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15994461
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15992751
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate
CID 46371777
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
4-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 8591306
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
3-[(4-chlorophenyl)carbamoylamino]-N-[(4-propan-2-ylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348896
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 8591262
ethyl 3-[[2-(4-ethylphenyl)acetyl]amino]-4-methylbenzoate
CID 100545556
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate (CID 46371735) is ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate is CCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(NC(=O)Nc2ccc(CC)cc2)c1.
What is the InChIKey of ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate?
The InChIKey is CVWCPQQRUJXVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-4-21-7-11-24(12-8-21)31-29(36)32-25-18-22(28(35)37-5-2)9-13-26(25)33-14-16-34(17-15-33)27-19-23(30)10-6-20(27)3/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,31,32,36).
What are the key properties of ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate?
ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate has a molecular weight of 521.06 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 46371735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).