4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C18H25N5O2 — CID 110813696

IUPAC4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)NC(C)C)CC3)cc2[nH]1
InChIInChI=1S/C18H25N5O2/c1-12(2)19-18(25)23-8-4-7-22(9-10-23)17(24)14-5-6-15-16(11-14)21-13(3)20-15/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,25)(H,20,21)
InChIKeyLMSHYQLWXMXORM-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.14
Rot. Bonds2

About 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110813696) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110813696
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)NC(C)C)CC3)cc2[nH]1
InChIInChI=1S/C18H25N5O2/c1-12(2)19-18(25)23-8-4-7-22(9-10-23)17(24)14-5-6-15-16(11-14)21-13(3)20-15/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,25)(H,20,21)
InChIKeyLMSHYQLWXMXORM-UHFFFAOYSA-N
XLogP2.14
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 143658550
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
(2-methyl-3H-benzimidazol-5-yl)-[4-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137337221
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
3-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814711
4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813679
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110692487

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110813696) is 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is Cc1nc2ccc(C(=O)N3CCCN(C(=O)NC(C)C)CC3)cc2[nH]1.
What is the InChIKey of 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is LMSHYQLWXMXORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(2)19-18(25)23-8-4-7-22(9-10-23)17(24)14-5-6-15-16(11-14)21-13(3)20-15/h5-6,11-12H,4,7-10H2,1-3H3,(H,19,25)(H,20,21).
What are the key properties of 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).