N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

C22H21N3O3 — CID 113081769

IUPACN-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nc2c(n1-c1ccccc1)CCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O3/c26-22(15-10-11-19-20(12-15)28-14-27-19)23-13-21-24-17-8-4-5-9-18(17)25(21)16-6-2-1-3-7-16/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,23,26)
InChIKeyZKNYGBKDZAMLLC-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.41
Rot. Bonds4

About N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113081769) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113081769
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCc1nc2c(n1-c1ccccc1)CCCC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O3/c26-22(15-10-11-19-20(12-15)28-14-27-19)23-13-21-24-17-8-4-5-9-18(17)25(21)16-6-2-1-3-7-16/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,23,26)
InChIKeyZKNYGBKDZAMLLC-UHFFFAOYSA-N
XLogP3.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 51640061
N-[[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 66689329
N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 113081515
N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91819404
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
N-[(1-methyltetrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110866965
N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 50969979
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
CID 101221566
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 113081769) is N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(NCc1nc2c(n1-c1ccccc1)CCCC2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZKNYGBKDZAMLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-22(15-10-11-19-20(12-15)28-14-27-19)23-13-21-24-17-8-4-5-9-18(17)25(21)16-6-2-1-3-7-16/h1-3,6-7,10-12H,4-5,8-9,13-14H2,(H,23,26).
What are the key properties of N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113081769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).