N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide

C29H38FN5O2 — CID 89127377

IUPACN-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3CCCCN3CCCCC3)c2F)c(C)c1
InChIInChI=1S/C29H38FN5O2/c1-20-8-11-24(21(2)16-20)32-27-23(29(36)33-37-18-22-9-10-22)17-25-28(26(27)30)31-19-35(25)15-7-6-14-34-12-4-3-5-13-34/h8,11,16-17,19,22,32H,3-7,9-10,12-15,18H2,1-2H3,(H,33,36)
InChIKeyQIDAQMNPDHSJOB-UHFFFAOYSA-N
MW507.65 g/mol
LogP5.87
Rot. Bonds11

About N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide

N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide (PubChem CID 89127377) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
PubChem CID89127377
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC NameN-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3CCCCN3CCCCC3)c2F)c(C)c1
InChIInChI=1S/C29H38FN5O2/c1-20-8-11-24(21(2)16-20)32-27-23(29(36)33-37-18-22-9-10-22)17-25-28(26(27)30)31-19-35(25)15-7-6-14-34-12-4-3-5-13-34/h8,11,16-17,19,22,32H,3-7,9-10,12-15,18H2,1-2H3,(H,33,36)
InChIKeyQIDAQMNPDHSJOB-UHFFFAOYSA-N
XLogP5.87
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
CID 154471189
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 130240953
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
CID 130240606
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130240603
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130241045
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
6-(4-chloro-2-methylanilino)-7-fluoro-3-(4-pyrrolidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 130240962
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide (CID 89127377) is N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide is Cc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3CCCCN3CCCCC3)c2F)c(C)c1.
What is the InChIKey of N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide?
The InChIKey is QIDAQMNPDHSJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-20-8-11-24(21(2)16-20)32-27-23(29(36)33-37-18-22-9-10-22)17-25-28(26(27)30)31-19-35(25)15-7-6-14-34-12-4-3-5-13-34/h8,11,16-17,19,22,32H,3-7,9-10,12-15,18H2,1-2H3,(H,33,36).
What are the key properties of N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide?
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 89127377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).