N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide

C27H33N5O2 — CID 123539475

IUPACN-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
SMILESCc1cccc2nc(NC(=O)c3ccccc3)n(C3CCCCN(C(=O)C=CCN(C)C)C3)c12
InChIInChI=1S/C27H33N5O2/c1-20-11-9-15-23-25(20)32(27(28-23)29-26(34)21-12-5-4-6-13-21)22-14-7-8-18-31(19-22)24(33)16-10-17-30(2)3/h4-6,9-13,15-16,22H,7-8,14,17-19H2,1-3H3,(H,28,29,34)
InChIKeyTUOYPHBELCPBEP-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.27
Rot. Bonds6

About N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide

N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide (PubChem CID 123539475) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
PubChem CID123539475
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
SMILESCc1cccc2nc(NC(=O)c3ccccc3)n(C3CCCCN(C(=O)C=CCN(C)C)C3)c12
InChIInChI=1S/C27H33N5O2/c1-20-11-9-15-23-25(20)32(27(28-23)29-26(34)21-12-5-4-6-13-21)22-14-7-8-18-31(19-22)24(33)16-10-17-30(2)3/h4-6,9-13,15-16,22H,7-8,14,17-19H2,1-3H3,(H,28,29,34)
InChIKeyTUOYPHBELCPBEP-UHFFFAOYSA-N
XLogP4.27
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide
CID 118224030
5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
CID 154175150
N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
CID 118223916
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
CID 123813975
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide
CID 118223658
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 72703988
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyrazine-2-carboxamide
CID 123575324
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide
CID 118223624
2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide
CID 118224020
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-(trifluoromethoxy)pyridine-4-carboxamide
CID 118223861
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide
CID 118224061
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide?
The IUPAC name of N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide (CID 123539475) is N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide?
The canonical SMILES for N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide is Cc1cccc2nc(NC(=O)c3ccccc3)n(C3CCCCN(C(=O)C=CCN(C)C)C3)c12.
What is the InChIKey of N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide?
The InChIKey is TUOYPHBELCPBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20-11-9-15-23-25(20)32(27(28-23)29-26(34)21-12-5-4-6-13-21)22-14-7-8-18-31(19-22)24(33)16-10-17-30(2)3/h4-6,9-13,15-16,22H,7-8,14,17-19H2,1-3H3,(H,28,29,34).
What are the key properties of N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide?
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide is sourced from PubChem (CID 123539475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).