N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine

C20H20ClN5O — CID 170537574

IUPACN-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine
SMILES[H]/N=c1\occn1Cc1cccc2[nH]c(NC(C)(C)c3cccc(Cl)c3)nc12
InChIInChI=1S/C20H20ClN5O/c1-20(2,14-6-4-7-15(21)11-14)25-19-23-16-8-3-5-13(17(16)24-19)12-26-9-10-27-18(26)22/h3-11,22H,12H2,1-2H3,(H2,23,24,25)/b22-18-
InChIKeyKIENIBDQZBWUQY-PYCFMQQDSA-N
MW381.87 g/mol
LogP4.49
Rot. Bonds5

About N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine

N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine (PubChem CID 170537574) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine
PubChem CID170537574
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC NameN-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine
SMILES[H]/N=c1\occn1Cc1cccc2[nH]c(NC(C)(C)c3cccc(Cl)c3)nc12
InChIInChI=1S/C20H20ClN5O/c1-20(2,14-6-4-7-15(21)11-14)25-19-23-16-8-3-5-13(17(16)24-19)12-26-9-10-27-18(26)22/h3-11,22H,12H2,1-2H3,(H2,23,24,25)/b22-18-
InChIKeyKIENIBDQZBWUQY-PYCFMQQDSA-N
XLogP4.49
TPSA82.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine (CID 170537574) is N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine is [H]/N=c1\occn1Cc1cccc2[nH]c(NC(C)(C)c3cccc(Cl)c3)nc12.
What is the InChIKey of N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine?
The InChIKey is KIENIBDQZBWUQY-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-20(2,14-6-4-7-15(21)11-14)25-19-23-16-8-3-5-13(17(16)24-19)12-26-9-10-27-18(26)22/h3-11,22H,12H2,1-2H3,(H2,23,24,25)/b22-18-.
What are the key properties of N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine?
N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine has a molecular weight of 381.87 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 170537574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).