3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide

C27H41ClN4O2 — CID 67374535

IUPAC3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESCCC(CC)CN1CC[C@@H](CNC(=O)C=Cc2ccc(Cl)cc2)N[C@@H](CN2CCCCC2)C1=O
InChIInChI=1S/C27H41ClN4O2/c1-3-21(4-2)19-32-17-14-24(30-25(27(32)34)20-31-15-6-5-7-16-31)18-29-26(33)13-10-22-8-11-23(28)12-9-22/h8-13,21,24-25,30H,3-7,14-20H2,1-2H3,(H,29,33)/t24-,25-/m0/s1
InChIKeyIFIMILOLJZBROZ-DQEYMECFSA-N
MW489.10 g/mol
LogP3.95
Rot. Bonds10

About 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide

3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 67374535) has the molecular formula C27H41ClN4O2 and a molecular weight of 489.10 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
PubChem CID67374535
Molecular FormulaC27H41ClN4O2
Molecular Weight489.10 g/mol
Exact Mass488.29
IUPAC Name3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESCCC(CC)CN1CC[C@@H](CNC(=O)C=Cc2ccc(Cl)cc2)N[C@@H](CN2CCCCC2)C1=O
InChIInChI=1S/C27H41ClN4O2/c1-3-21(4-2)19-32-17-14-24(30-25(27(32)34)20-31-15-6-5-7-16-31)18-29-26(33)13-10-22-8-11-23(28)12-9-22/h8-13,21,24-25,30H,3-7,14-20H2,1-2H3,(H,29,33)/t24-,25-/m0/s1
InChIKeyIFIMILOLJZBROZ-DQEYMECFSA-N
XLogP3.95
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.10
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 67374535) is 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is CCC(CC)CN1CC[C@@H](CNC(=O)C=Cc2ccc(Cl)cc2)N[C@@H](CN2CCCCC2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The InChIKey is IFIMILOLJZBROZ-DQEYMECFSA-N. The full InChI is InChI=1S/C27H41ClN4O2/c1-3-21(4-2)19-32-17-14-24(30-25(27(32)34)20-31-15-6-5-7-16-31)18-29-26(33)13-10-22-8-11-23(28)12-9-22/h8-13,21,24-25,30H,3-7,14-20H2,1-2H3,(H,29,33)/t24-,25-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 489.10 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 67374535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).