1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one

C26H31N5O — CID 145005747

IUPAC1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one
SMILES[H]/N=C/C(=C\N)c1ccc2c(c1)ncn2CC1CCCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C26H31N5O/c27-16-23(17-28)22-9-10-25-24(15-22)29-19-31(25)18-21-7-4-13-30(14-12-21)26(32)11-8-20-5-2-1-3-6-20/h1-3,5-6,9-10,15-17,19,21,27H,4,7-8,11-14,18,28H2/b23-17+,27-16+
InChIKeyKWRBDARMUOIHKZ-AZAHODGUSA-N
MW429.57 g/mol
LogP4.25
Rot. Bonds7

About 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one

1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one (PubChem CID 145005747) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one
PubChem CID145005747
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one
SMILES[H]/N=C/C(=C\N)c1ccc2c(c1)ncn2CC1CCCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C26H31N5O/c27-16-23(17-28)22-9-10-25-24(15-22)29-19-31(25)18-21-7-4-13-30(14-12-21)26(32)11-8-20-5-2-1-3-6-20/h1-3,5-6,9-10,15-17,19,21,27H,4,7-8,11-14,18,28H2/b23-17+,27-16+
InChIKeyKWRBDARMUOIHKZ-AZAHODGUSA-N
XLogP4.25
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium
CID 145005760
1-[4-[[5-(1-methyltriazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118682929
1-[4-[2-(benzimidazol-1-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 18928760
7-ethyl-3-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 142552008
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
1-[(1-benzoylpiperidin-4-yl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
CID 72771099
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354977
5-[1-[[1-(3-phenylpropanoyl)piperidin-4-yl]methyl]indol-5-yl]cyclohexa-2,4-dien-1-one
CID 157395477
3-phenyl-1-[(3S)-3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]propan-1-one
CID 95097651
cyclopentyl-[4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
CID 118674355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one (CID 145005747) is 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one is [H]/N=C/C(=C\N)c1ccc2c(c1)ncn2CC1CCCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is KWRBDARMUOIHKZ-AZAHODGUSA-N. The full InChI is InChI=1S/C26H31N5O/c27-16-23(17-28)22-9-10-25-24(15-22)29-19-31(25)18-21-7-4-13-30(14-12-21)26(32)11-8-20-5-2-1-3-6-20/h1-3,5-6,9-10,15-17,19,21,27H,4,7-8,11-14,18,28H2/b23-17+,27-16+.
What are the key properties of 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one?
1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 429.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]benzimidazol-1-yl]methyl]azepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 145005747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).