benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate

C23H28ClN3O3 — CID 55821651

IUPACbenzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESO=C(NCCCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)OCc1ccccc1
InChIInChI=1S/C23H28ClN3O3/c24-21-9-4-8-20(16-21)17-26-12-14-27(15-13-26)22(28)10-5-11-25-23(29)30-18-19-6-2-1-3-7-19/h1-4,6-9,16H,5,10-15,17-18H2,(H,25,29)
InChIKeySBKSNEKBRMAFDJ-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.69
Rot. Bonds8

About benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate

benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 55821651) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID55821651
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Namebenzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
SMILESO=C(NCCCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)OCc1ccccc1
InChIInChI=1S/C23H28ClN3O3/c24-21-9-4-8-20(16-21)17-26-12-14-27(15-13-26)22(28)10-5-11-25-23(29)30-18-19-6-2-1-3-7-19/h1-4,6-9,16H,5,10-15,17-18H2,(H,25,29)
InChIKeySBKSNEKBRMAFDJ-UHFFFAOYSA-N
XLogP3.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
CID 55822163
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55853418
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
CID 46429504
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 86848942
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate (CID 55821651) is benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate is O=C(NCCCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is SBKSNEKBRMAFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c24-21-9-4-8-20(16-21)17-26-12-14-27(15-13-26)22(28)10-5-11-25-23(29)30-18-19-6-2-1-3-7-19/h1-4,6-9,16H,5,10-15,17-18H2,(H,25,29).
What are the key properties of benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate?
benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 429.95 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 55821651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).