[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone

C24H29N5O2 — CID 86935267

IUPAC[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CN2CCOCC2)c1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H29N5O2/c30-23(20-6-3-5-19(17-20)18-27-13-15-31-16-14-27)28-9-4-10-29(12-11-28)24-25-21-7-1-2-8-22(21)26-24/h1-3,5-8,17H,4,9-16,18H2,(H,25,26)
InChIKeyXRECHCNPTOOUNF-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.75
Rot. Bonds4

About [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone (PubChem CID 86935267) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
PubChem CID86935267
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CN2CCOCC2)c1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H29N5O2/c30-23(20-6-3-5-19(17-20)18-27-13-15-31-16-14-27)28-9-4-10-29(12-11-28)24-25-21-7-1-2-8-22(21)26-24/h1-3,5-8,17H,4,9-16,18H2,(H,25,26)
InChIKeyXRECHCNPTOOUNF-UHFFFAOYSA-N
XLogP2.75
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 86942580
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 44565640
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86892396
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 70775196
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
(3,5-dimethylpiperazin-1-yl)-[3-(morpholin-4-ylmethyl)phenyl]methanone;dihydrochloride
CID 122147940
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone (CID 86935267) is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone is O=C(c1cccc(CN2CCOCC2)c1)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?
The InChIKey is XRECHCNPTOOUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c30-23(20-6-3-5-19(17-20)18-27-13-15-31-16-14-27)28-9-4-10-29(12-11-28)24-25-21-7-1-2-8-22(21)26-24/h1-3,5-8,17H,4,9-16,18H2,(H,25,26).
What are the key properties of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone?
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone has a molecular weight of 419.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone is sourced from PubChem (CID 86935267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).