1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide

C17H23N5O2 — CID 110107405

IUPAC1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(C(=O)CCn2cnc3ccccc32)CC(C(N)=O)C1
InChIInChI=1S/C17H23N5O2/c1-20-8-9-21(11-13(10-20)17(18)24)16(23)6-7-22-12-19-14-4-2-3-5-15(14)22/h2-5,12-13H,6-11H2,1H3,(H2,18,24)
InChIKeyVUCDPHLTWXFMPP-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.30
Rot. Bonds4

About 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide

1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide (PubChem CID 110107405) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide
PubChem CID110107405
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(C(=O)CCn2cnc3ccccc32)CC(C(N)=O)C1
InChIInChI=1S/C17H23N5O2/c1-20-8-9-21(11-13(10-20)17(18)24)16(23)6-7-22-12-19-14-4-2-3-5-15(14)22/h2-5,12-13H,6-11H2,1H3,(H2,18,24)
InChIKeyVUCDPHLTWXFMPP-UHFFFAOYSA-N
XLogP0.30
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119410362
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119484326
3-(benzimidazol-1-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918787
1-[3-(benzimidazol-1-yl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117922
3-(benzimidazol-1-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 45227213
3-(benzimidazol-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622650
3-(benzimidazol-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708470
1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4-diazepane-6-carboxamide
CID 127247811
3-(benzimidazol-1-yl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 132764398
1-[1-[2-(benzimidazol-1-yl)acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153996
3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 56868754
3-(benzimidazol-1-yl)-1-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]propan-1-one
CID 95893607

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide (CID 110107405) is 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide is CN1CCN(C(=O)CCn2cnc3ccccc32)CC(C(N)=O)C1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is VUCDPHLTWXFMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-20-8-9-21(11-13(10-20)17(18)24)16(23)6-7-22-12-19-14-4-2-3-5-15(14)22/h2-5,12-13H,6-11H2,1H3,(H2,18,24).
What are the key properties of 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide?
1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propanoyl]-4-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 110107405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).