N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide

C25H35Cl2N5O2 — CID 89062554

IUPACN'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NCCc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC[C@H](O)C2)CC1
InChIInChI=1S/C25H35Cl2N5O2/c1-17(18(2)29-10-7-19-5-6-22(26)23(27)14-19)24(30-16-28)25(34)31-12-8-20(9-13-31)32-11-3-4-21(33)15-32/h5-6,14,16,20-21,29,33H,2-4,7-13,15H2,1H3,(H2,28,30)/b24-17-/t21-/m0/s1
InChIKeyLCDNCQWFTPNGFV-HLJDWQABSA-N
MW508.49 g/mol
LogP3.35
Rot. Bonds8

About N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide (PubChem CID 89062554) has the molecular formula C25H35Cl2N5O2 and a molecular weight of 508.49 g/mol. Its IUPAC name is N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
PubChem CID89062554
Molecular FormulaC25H35Cl2N5O2
Molecular Weight508.49 g/mol
Exact Mass507.22
IUPAC NameN'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(NCCc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC[C@H](O)C2)CC1
InChIInChI=1S/C25H35Cl2N5O2/c1-17(18(2)29-10-7-19-5-6-22(26)23(27)14-19)24(30-16-28)25(34)31-12-8-20(9-13-31)32-11-3-4-21(33)15-32/h5-6,14,16,20-21,29,33H,2-4,7-13,15H2,1H3,(H2,28,30)/b24-17-/t21-/m0/s1
InChIKeyLCDNCQWFTPNGFV-HLJDWQABSA-N
XLogP3.35
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
CID 90429274
2-(3-chloro-4-fluorophenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 56911600
1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 77453600
(4-chloro-3-fluorophenyl)-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
CID 95713393
N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide
CID 89394902
3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid
CID 88939413
N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
CID 77453597
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308
1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 77453664
N'-[(2Z)-4-[[(2R,6S)-6-(4-chlorocyclohexa-2,4-dien-1-yl)oxan-2-yl]methylamino]-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxopenta-2,4-dien-2-yl]methanimidamide
CID 88939135
1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 95896324
1-(1-acetylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 45221291

Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide (CID 89062554) is N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide is C=C(NCCc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC[C@H](O)C2)CC1.
What is the InChIKey of N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The InChIKey is LCDNCQWFTPNGFV-HLJDWQABSA-N. The full InChI is InChI=1S/C25H35Cl2N5O2/c1-17(18(2)29-10-7-19-5-6-22(26)23(27)14-19)24(30-16-28)25(34)31-12-8-20(9-13-31)32-11-3-4-21(33)15-32/h5-6,14,16,20-21,29,33H,2-4,7-13,15H2,1H3,(H2,28,30)/b24-17-/t21-/m0/s1.
What are the key properties of N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide has a molecular weight of 508.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-4-[2-(3,4-dichlorophenyl)ethylamino]-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 89062554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).