benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

C27H33ClN4O4 — CID 78074666

IUPACbenzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)
InChIKeyKYVYJVRZPFRADU-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.76
Rot. Bonds11

About benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 78074666) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID78074666
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Namebenzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)
InChIKeyKYVYJVRZPFRADU-UHFFFAOYSA-N
XLogP3.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383
benzyl N-[(2S)-1-[4-(benzenesulfonylmethyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 153299590
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74307056
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
CID 159802119
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl N-[(2R)-1-(4-benzylpiperidin-1-yl)-6-(3,3-dimethylbutanoylamino)-1-oxohexan-2-yl]carbamate
CID 93095595

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 78074666) is benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is KYVYJVRZPFRADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35).
What are the key properties of benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 513.04 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 78074666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).