N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine

C21H22N3OP — CID 71165539

IUPACN-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)ncn3C2=CCC(P)C=C2)cc1
InChIInChI=1S/C21H22N3OP/c1-25-18-7-2-15(3-8-18)13-22-16-4-11-21-20(12-16)23-14-24(21)17-5-9-19(26)10-6-17/h2-9,11-12,14,19,22H,10,13,26H2,1H3
InChIKeyPOAZLYNMKQKNPK-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.70
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine

N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine (PubChem CID 71165539) has the molecular formula C21H22N3OP and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine
PubChem CID71165539
Molecular FormulaC21H22N3OP
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)ncn3C2=CCC(P)C=C2)cc1
InChIInChI=1S/C21H22N3OP/c1-25-18-7-2-15(3-8-18)13-22-16-4-11-21-20(12-16)23-14-24(21)17-5-9-19(26)10-6-17/h2-9,11-12,14,19,22H,10,13,26H2,1H3
InChIKeyPOAZLYNMKQKNPK-UHFFFAOYSA-N
XLogP4.70
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)benzimidazol-5-amine
CID 2881374
1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride
CID 127020969
1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine
CID 66794145
6-[(4-methoxyphenyl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 22433803
1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 66794060
2-[2-methoxy-5-[[(1-phenylbenzimidazol-5-yl)amino]methyl]phenoxy]ethanol
CID 166631175
N-[[4-(dimethylamino)phenyl]methyl]-1-phenylbenzimidazol-5-amine
CID 3562537
N-[(4-methoxyphenyl)methyl]-1-methylindol-5-amine
CID 82539031
2-(benzimidazol-1-yl)-N-[(4-methoxyphenyl)methyl]aniline
CID 118867936
1-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]benzimidazol-5-amine
CID 59372972
N-[(4-aminophenyl)methyl]-1-methylbenzimidazol-5-amine
CID 115212382
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine (CID 71165539) is N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine is COc1ccc(CNc2ccc3c(c2)ncn3C2=CCC(P)C=C2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine?
The InChIKey is POAZLYNMKQKNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3OP/c1-25-18-7-2-15(3-8-18)13-22-16-4-11-21-20(12-16)23-14-24(21)17-5-9-19(26)10-6-17/h2-9,11-12,14,19,22H,10,13,26H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine?
N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine has a molecular weight of 363.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-(4-phosphanylcyclohexa-1,5-dien-1-yl)benzimidazol-5-amine is sourced from PubChem (CID 71165539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).