N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide

C27H33ClN4O2 — CID 139762296

IUPACN-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCN1CCN(c2cc(C(=O)N3CCCCC3)ccc2C=CC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H33ClN4O2/c1-30-15-17-31(18-16-30)25-19-23(27(34)32-13-3-2-4-14-32)8-7-22(25)9-12-26(33)29-20-21-5-10-24(28)11-6-21/h5-12,19H,2-4,13-18,20H2,1H3,(H,29,33)
InChIKeyUCTCJOQRSUSOMJ-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.05
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide

N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 139762296) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID139762296
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCN1CCN(c2cc(C(=O)N3CCCCC3)ccc2C=CC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H33ClN4O2/c1-30-15-17-31(18-16-30)25-19-23(27(34)32-13-3-2-4-14-32)8-7-22(25)9-12-26(33)29-20-21-5-10-24(28)11-6-21/h5-12,19H,2-4,13-18,20H2,1H3,(H,29,33)
InChIKeyUCTCJOQRSUSOMJ-UHFFFAOYSA-N
XLogP4.05
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-(4-methylpiperazin-1-yl)phenyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 70046129
(E)-3-(3-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 55708952
2-[(4-chlorophenyl)methyl-methylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 38180894
(E)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-quinolin-8-ylprop-2-enamide
CID 24624114
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
CID 108759157
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 55708804
(E)-N-[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 54858889
N-[(4-chlorophenyl)methyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enamide
CID 3473727
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide (CID 139762296) is N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide is CN1CCN(c2cc(C(=O)N3CCCCC3)ccc2C=CC(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is UCTCJOQRSUSOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-30-15-17-31(18-16-30)25-19-23(27(34)32-13-3-2-4-14-32)8-7-22(25)9-12-26(33)29-20-21-5-10-24(28)11-6-21/h5-12,19H,2-4,13-18,20H2,1H3,(H,29,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide?
N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 481.04 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-4-(piperidine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 139762296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).