3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide

C29H32Cl2N6O — CID 59121208

IUPAC3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide
SMILES[C-]#[N+]/C(C#N)=C1\N(CCC(=O)Nc2cccc(CN3CCCCC3)c2C)CCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H32Cl2N6O/c1-21-23(20-35-10-4-3-5-11-35)7-6-8-26(21)34-28(38)9-12-36-13-14-37(29(36)27(18-32)33-2)19-22-15-24(30)17-25(31)16-22/h6-8,15-17H,3-5,9-14,19-20H2,1H3,(H,34,38)/b29-27+
InChIKeyKRUQTRRGEMHLDQ-ORIPQNMZSA-N
MW551.52 g/mol
LogP6.05
Rot. Bonds8

About 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide

3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide (PubChem CID 59121208) has the molecular formula C29H32Cl2N6O and a molecular weight of 551.52 g/mol. Its IUPAC name is 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide
PubChem CID59121208
Molecular FormulaC29H32Cl2N6O
Molecular Weight551.52 g/mol
Exact Mass550.20
IUPAC Name3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide
SMILES[C-]#[N+]/C(C#N)=C1\N(CCC(=O)Nc2cccc(CN3CCCCC3)c2C)CCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H32Cl2N6O/c1-21-23(20-35-10-4-3-5-11-35)7-6-8-26(21)34-28(38)9-12-36-13-14-37(29(36)27(18-32)33-2)19-22-15-24(30)17-25(31)16-22/h6-8,15-17H,3-5,9-14,19-20H2,1H3,(H,34,38)/b29-27+
InChIKeyKRUQTRRGEMHLDQ-ORIPQNMZSA-N
XLogP6.05
TPSA66.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
CID 171154314
3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid
CID 86592982
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687915
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
4,4,4-trifluoro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131911207
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55204824
N-(3,5-dichlorophenyl)-3-piperidin-1-ylpropanamide
CID 23906957
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 49065284
5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 43701552

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide (CID 59121208) is 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide is [C-]#[N+]/C(C#N)=C1\N(CCC(=O)Nc2cccc(CN3CCCCC3)c2C)CCN1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide?
The InChIKey is KRUQTRRGEMHLDQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C29H32Cl2N6O/c1-21-23(20-35-10-4-3-5-11-35)7-6-8-26(21)34-28(38)9-12-36-13-14-37(29(36)27(18-32)33-2)19-22-15-24(30)17-25(31)16-22/h6-8,15-17H,3-5,9-14,19-20H2,1H3,(H,34,38)/b29-27+.
What are the key properties of 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide?
3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide has a molecular weight of 551.52 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 59121208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).