(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone

C29H37N5O2 — CID 50822440

IUPAC(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
SMILESCn1c(CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C29H37N5O2/c1-29(2,3)23-10-7-21(8-11-23)27(35)34-17-15-32(16-18-34)20-26-30-24-19-22(9-12-25(24)31(26)4)28(36)33-13-5-6-14-33/h7-12,19H,5-6,13-18,20H2,1-4H3
InChIKeyIAKUFBHMRGFQSM-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.06
Rot. Bonds4

About (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone (PubChem CID 50822440) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
PubChem CID50822440
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
SMILESCn1c(CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C29H37N5O2/c1-29(2,3)23-10-7-21(8-11-23)27(35)34-17-15-32(16-18-34)20-26-30-24-19-22(9-12-25(24)31(26)4)28(36)33-13-5-6-14-33/h7-12,19H,5-6,13-18,20H2,1-4H3
InChIKeyIAKUFBHMRGFQSM-UHFFFAOYSA-N
XLogP4.06
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50824034
2-(3-fluorophenyl)-1-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 50822576
N-(2,3-dihydro-1H-inden-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50794345
N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50823957
1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
[1-(4-tert-butylphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 71307830
(4-tert-butylphenyl)-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 121450338
[2-(piperazin-1-ylmethyl)-1-propan-2-ylbenzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53214129
1-[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 56814014
2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50822515
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
N-[2-[(4-benzoylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]thiophene-2-carboxamide
CID 17235984

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone (CID 50822440) is (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone is Cn1c(CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)nc2cc(C(=O)N3CCCC3)ccc21.
What is the InChIKey of (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is IAKUFBHMRGFQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-29(2,3)23-10-7-21(8-11-23)27(35)34-17-15-32(16-18-34)20-26-30-24-19-22(9-12-25(24)31(26)4)28(36)33-13-5-6-14-33/h7-12,19H,5-6,13-18,20H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 487.65 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 50822440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).