N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide

C34H38N6O — CID 22888169

IUPACN-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide
SMILES[C-]#[N+]/C(C#N)=C1/N(CCN(CC)C(=O)c2ccc(CN3CCCCC3)cc2)CCN1Cc1cccc2ccccc12
InChIInChI=1S/C34H38N6O/c1-3-38(34(41)29-16-14-27(15-17-29)25-37-18-7-4-8-19-37)20-21-39-22-23-40(33(39)32(24-35)36-2)26-30-12-9-11-28-10-5-6-13-31(28)30/h5-6,9-17H,3-4,7-8,18-23,25-26H2,1H3/b33-32-
InChIKeyWNBURQBHVXNZGC-KARKAFJISA-N
MW546.72 g/mol
LogP5.72
Rot. Bonds9

About N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide

N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 22888169) has the molecular formula C34H38N6O and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide
PubChem CID22888169
Molecular FormulaC34H38N6O
Molecular Weight546.72 g/mol
Exact Mass546.31
IUPAC NameN-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide
SMILES[C-]#[N+]/C(C#N)=C1/N(CCN(CC)C(=O)c2ccc(CN3CCCCC3)cc2)CCN1Cc1cccc2ccccc12
InChIInChI=1S/C34H38N6O/c1-3-38(34(41)29-16-14-27(15-17-29)25-37-18-7-4-8-19-37)20-21-39-22-23-40(33(39)32(24-35)36-2)26-30-12-9-11-28-10-5-6-13-31(28)30/h5-6,9-17H,3-4,7-8,18-23,25-26H2,1H3/b33-32-
InChIKeyWNBURQBHVXNZGC-KARKAFJISA-N
XLogP5.72
TPSA58.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 55.72
H-Bond Donors ≤ 50
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-[(2E)-2-[cyano(isocyano)methylidene]-3-[(3,5-dichlorophenyl)methyl]imidazolidin-1-yl]-N-[2-methyl-3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 59121208
N-[2-[[1-(1-benzylpiperidin-4-yl)naphthalen-2-yl]amino]ethyl]-N-ethylbenzamide
CID 142643486
N-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-N-(2-pyrazol-1-ylethyl)benzamide
CID 91782708
4-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 123169079
N-[[6-(azepan-1-ylmethyl)naphthalen-1-yl]methyl]-4-(4-chlorophenyl)-N-methylbenzamide
CID 69215709
2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 10207739
2-isocyano-2-[1-(2-pyrrolidin-1-ylethyl)-3-(3-pyrrolidin-1-ylpropyl)imidazolidin-2-ylidene]acetonitrile
CID 76603642
4-[(1-benzylpiperidin-4-ylidene)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 10226133
4-(azepan-1-ylmethyl)-N-(2-ethylphenyl)benzamide
CID 43919325
N-methyl-N-[2-[6-(piperidin-1-ylmethyl)naphthalen-1-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 69216345
N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 72895408
2-[1-[3-(azepan-1-yl)propyl]-3-[3-(3,6-dihydro-2H-pyridin-1-yl)propyl]imidazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 76603656

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide (CID 22888169) is N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide is [C-]#[N+]/C(C#N)=C1/N(CCN(CC)C(=O)c2ccc(CN3CCCCC3)cc2)CCN1Cc1cccc2ccccc12.
What is the InChIKey of N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide?
The InChIKey is WNBURQBHVXNZGC-KARKAFJISA-N. The full InChI is InChI=1S/C34H38N6O/c1-3-38(34(41)29-16-14-27(15-17-29)25-37-18-7-4-8-19-37)20-21-39-22-23-40(33(39)32(24-35)36-2)26-30-12-9-11-28-10-5-6-13-31(28)30/h5-6,9-17H,3-4,7-8,18-23,25-26H2,1H3/b33-32-.
What are the key properties of N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide?
N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 546.72 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[cyano(isocyano)methylidene]-3-(naphthalen-1-ylmethyl)imidazolidin-1-yl]ethyl]-N-ethyl-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 22888169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).