2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate

C22H27ClN4O3 — CID 60586638

IUPAC2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H27ClN4O3/c1-16(2)15-30-22(29)25-19-7-4-6-18(14-19)24-21(28)27-11-9-26(10-12-27)20-8-3-5-17(23)13-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyBKQXJZRVTMAMBC-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.90
Rot. Bonds5

About 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate

2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate (PubChem CID 60586638) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate
PubChem CID60586638
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C22H27ClN4O3/c1-16(2)15-30-22(29)25-19-7-4-6-18(14-19)24-21(28)27-11-9-26(10-12-27)20-8-3-5-17(23)13-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyBKQXJZRVTMAMBC-UHFFFAOYSA-N
XLogP4.90
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-4-(3-hydroxyphenyl)piperazine-1-carboxamide
CID 78819248
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612
4-(3-chlorophenyl)-N-(3-prop-2-enoxyphenyl)piperazine-1-carboxamide
CID 60577938
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
4-(3-chlorophenyl)-N-(4-propylphenyl)piperazine-1-carboxamide
CID 112824938
N-(3-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 5215586
4-(3-chlorophenyl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 6467004
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 60554267
2-methylpropyl N-[3-(methylamino)phenyl]carbamate
CID 71219513
methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 3957217
N-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395003
4-(3-chlorophenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 86987085

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate (CID 60586638) is 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate?
The InChIKey is BKQXJZRVTMAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-16(2)15-30-22(29)25-19-7-4-6-18(14-19)24-21(28)27-11-9-26(10-12-27)20-8-3-5-17(23)13-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate?
2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate has a molecular weight of 430.94 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 60586638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).