4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide

C23H28ClN3O2 — CID 71768336

IUPAC4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(N(CC2CC2)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-17-3-6-19(24)15-22(17)25-11-13-26(14-12-25)23(28)27(16-18-4-5-18)20-7-9-21(29-2)10-8-20/h3,6-10,15,18H,4-5,11-14,16H2,1-2H3
InChIKeyBEPQSDSOUDZNBE-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.82
Rot. Bonds5

About 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 71768336) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID71768336
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(N(CC2CC2)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-17-3-6-19(24)15-22(17)25-11-13-26(14-12-25)23(28)27(16-18-4-5-18)20-7-9-21(29-2)10-8-20/h3,6-10,15,18H,4-5,11-14,16H2,1-2H3
InChIKeyBEPQSDSOUDZNBE-UHFFFAOYSA-N
XLogP4.82
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-Chloro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10927348
N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2655390
N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-N'-(4-methoxyphenyl)urea
CID 5308271
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-ethoxyphenyl)urea
CID 15989693
N-(3-chloro-4-methylphenyl)-N'-{2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl}urea
CID 22430382
N-(5-chloro-2-methoxyphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 72194952
1-(4-Chlorobenzyl)-3-(4-methoxyphenyl)urea
CID 895210
N-(2-chlorophenyl)-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 757318
N-(2-chloro-4-methoxyphenyl)-N'-{2-[4-(4-methylphenyl)-1-piperazinyl]ethyl}urea
CID 1257639
N-(3-chloro-4-methoxybenzyl)-4-(4-methoxyphenyl)tetrahydro-1(2H)-pyrazinecarboxamide
CID 1485521
N-{2-[4-(5-chloro-2-methoxyphenyl)-1-piperazinyl]ethyl}-N'-(2-methylphenyl)urea
CID 2224078
N-[(4-chlorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 2240890

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 71768336) is 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(N(CC2CC2)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is BEPQSDSOUDZNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-17-3-6-19(24)15-22(17)25-11-13-26(14-12-25)23(28)27(16-18-4-5-18)20-7-9-21(29-2)10-8-20/h3,6-10,15,18H,4-5,11-14,16H2,1-2H3.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-(cyclopropylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 71768336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).