(6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide

C18H25N5O2 — CID 124943658

IUPAC(6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2c(C)nc3ccccc32)C1
InChIInChI=1S/C18H25N5O2/c1-13-20-15-6-4-5-7-16(15)23(13)12-17(24)22-9-8-21(3)10-14(11-22)18(25)19-2/h4-7,14H,8-12H2,1-3H3,(H,19,25)/t14-/m1/s1
InChIKeyBEGQJZYHYXELFL-CQSZACIVSA-N
MW343.43 g/mol
LogP0.48
Rot. Bonds3

About (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide

(6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide (PubChem CID 124943658) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide
PubChem CID124943658
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2c(C)nc3ccccc32)C1
InChIInChI=1S/C18H25N5O2/c1-13-20-15-6-4-5-7-16(15)23(13)12-17(24)22-9-8-21(3)10-14(11-22)18(25)19-2/h4-7,14H,8-12H2,1-3H3,(H,19,25)/t14-/m1/s1
InChIKeyBEGQJZYHYXELFL-CQSZACIVSA-N
XLogP0.48
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119540436
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 154740262
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 110259340
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124974580
2-[1-[2-(2-methylbenzimidazol-1-yl)acetyl]piperidin-4-yl]acetamide
CID 131963219
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124959107
(3S,4S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951229
2-(2-methylbenzimidazol-1-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128988223
2-(2-methylbenzimidazol-1-yl)-1-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]ethanone
CID 129325955
2-(2-methylbenzimidazol-1-yl)-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 175652470
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119650372
2-[2-(methylamino)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 82359384

Frequently Asked Questions

What is the IUPAC name of (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide (CID 124943658) is (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide is CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2c(C)nc3ccccc32)C1.
What is the InChIKey of (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide?
The InChIKey is BEGQJZYHYXELFL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-20-15-6-4-5-7-16(15)23(13)12-17(24)22-9-8-21(3)10-14(11-22)18(25)19-2/h4-7,14H,8-12H2,1-3H3,(H,19,25)/t14-/m1/s1.
What are the key properties of (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide?
(6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N,1-dimethyl-4-[2-(2-methylbenzimidazol-1-yl)acetyl]-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 124943658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).