(Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide

C20H26Cl2N2O5 — CID 23724892

IUPAC(Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide
SMILESCCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC1N(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22Cl2N2O.C4H4O4/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3;5-3(6)1-2-4(7)8/h8-10,14-15H,4-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14?,15-;/m1./s1
InChIKeyZEUQHGFLDLNEOB-PYQOUJPKSA-N
MW445.34 g/mol
LogP3.93
Rot. Bonds6

About (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide

(Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide (PubChem CID 23724892) has the molecular formula C20H26Cl2N2O5 and a molecular weight of 445.34 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide
PubChem CID23724892
Molecular FormulaC20H26Cl2N2O5
Molecular Weight445.34 g/mol
Exact Mass444.12
IUPAC Name(Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide
SMILESCCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC1N(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22Cl2N2O.C4H4O4/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3;5-3(6)1-2-4(7)8/h8-10,14-15H,4-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14?,15-;/m1./s1
InChIKeyZEUQHGFLDLNEOB-PYQOUJPKSA-N
XLogP3.93
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.93
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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Related Compounds

N-(3,4-dichlorophenyl)-N-[2-(dimethylamino)cyclopentyl]butanamide
CID 12862698
N-(3,4-dichlorophenyl)-N-[2-(dimethylamino)cyclopentyl]cyclohexanecarboxamide
CID 12862707
N-[2-(dimethylamino)cyclopentyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 12862600
2-(3,4-dichlorophenyl)-N-[(1S,2R)-2-(dimethylamino)cyclohexyl]-N-methylacetamide
CID 169447588
(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol
CID 70589053
N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)butanamide
CID 20556387
3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylpropanamide
CID 20556403
3,4-dichloro-N-[2-(dimethylamino)cyclohexyl]-N-propan-2-ylbenzamide
CID 154562211
3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-(4-methylphenyl)propanamide
CID 20556394
N-(3,4-dichlorophenyl)-N-methylsulfonylpropanamide
CID 124927747
3-chloro-N-(4-chlorophenyl)-N-[2-[methyl(prop-2-enyl)amino]cycloheptyl]propanamide
CID 20556433
(E)-but-2-enedioic acid;2-(4-chlorophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 54611504

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide (CID 23724892) is (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide is CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC1N(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide?
The InChIKey is ZEUQHGFLDLNEOB-PYQOUJPKSA-N. The full InChI is InChI=1S/C16H22Cl2N2O.C4H4O4/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3;5-3(6)1-2-4(7)8/h8-10,14-15H,4-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14?,15-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide?
(Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide has a molecular weight of 445.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-(3,4-dichlorophenyl)-N-[(1R)-2-(dimethylamino)cyclopentyl]propanamide is sourced from PubChem (CID 23724892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).