(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide

C20H27ClN4O2 — CID 145478438

IUPAC(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide
SMILES[H]/N=C/C(=C(/OCC1(C)CCC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C20H27ClN4O2/c1-20(6-3-7-20)14-27-18(17(13-22)25-10-8-23-9-11-25)19(26)24-16-5-2-4-15(21)12-16/h2,4-5,12-13,22-23H,3,6-11,14H2,1H3,(H,24,26)/b18-17-,22-13+
InChIKeyNINVQECGQQBMFH-CAXSRKCJSA-N
MW390.92 g/mol
LogP3.25
Rot. Bonds7

About (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide

(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide (PubChem CID 145478438) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide
PubChem CID145478438
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide
SMILES[H]/N=C/C(=C(/OCC1(C)CCC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C20H27ClN4O2/c1-20(6-3-7-20)14-27-18(17(13-22)25-10-8-23-9-11-25)19(26)24-16-5-2-4-15(21)12-16/h2,4-5,12-13,22-23H,3,6-11,14H2,1H3,(H,24,26)/b18-17-,22-13+
InChIKeyNINVQECGQQBMFH-CAXSRKCJSA-N
XLogP3.25
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide 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

(3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide
CID 159827031
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate
CID 145478251
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid
CID 145478252
(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
CID 70692481
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
CID 142829812
(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
CID 163798600
N-(3-chlorophenyl)-3-methylpiperidine-3-carboxamide
CID 63132655
N-(3-chlorophenyl)-3-(2,2-dimethylpiperazin-1-yl)propanamide
CID 65462766
N-(3-chlorophenyl)-2-[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide
CID 120981027
1-(3-chlorophenyl)-3-(2-oxo-2-piperazin-1-ylethyl)urea
CID 61176836
N-(3-chlorophenyl)-2-[(1,4-dimethylpiperidin-4-yl)methylamino]acetamide
CID 107163743
N-(3-chlorophenyl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340911

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide (CID 145478438) is (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide is [H]/N=C/C(=C(/OCC1(C)CCC1)C(=O)Nc1cccc(Cl)c1)N1CCNCC1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide?
The InChIKey is NINVQECGQQBMFH-CAXSRKCJSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-20(6-3-7-20)14-27-18(17(13-22)25-10-8-23-9-11-25)19(26)24-16-5-2-4-15(21)12-16/h2,4-5,12-13,22-23H,3,6-11,14H2,1H3,(H,24,26)/b18-17-,22-13+.
What are the key properties of (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide?
(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide has a molecular weight of 390.92 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide is sourced from PubChem (CID 145478438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).