N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine

C38H41N5O2 — CID 19938405

IUPACN,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1
InChIInChI=1S/C38H41N5O2/c1-4-41(5-2)25-12-28-45-32-23-19-30(20-24-32)38-40-34-14-7-9-16-36(34)43(38)27-11-10-26-42-35-15-8-6-13-33(35)39-37(42)29-17-21-31(44-3)22-18-29/h6-11,13-24H,4-5,12,25-28H2,1-3H3/b11-10+
InChIKeyDNKCJBSJSPBJID-ZHACJKMWSA-N
MW599.78 g/mol
LogP8.10
Rot. Bonds14

About N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine

N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine (PubChem CID 19938405) has the molecular formula C38H41N5O2 and a molecular weight of 599.78 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
PubChem CID19938405
Molecular FormulaC38H41N5O2
Molecular Weight599.78 g/mol
Exact Mass599.33
IUPAC NameN,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1
InChIInChI=1S/C38H41N5O2/c1-4-41(5-2)25-12-28-45-32-23-19-30(20-24-32)38-40-34-14-7-9-16-36(34)43(38)27-11-10-26-42-35-15-8-6-13-33(35)39-37(42)29-17-21-31(44-3)22-18-29/h6-11,13-24H,4-5,12,25-28H2,1-3H3/b11-10+
InChIKeyDNKCJBSJSPBJID-ZHACJKMWSA-N
XLogP8.10
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
CID 15291585
N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine
CID 19938408
N,N-diethyl-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]ethanamine
CID 21391
1-[2-(4-methoxyphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000523
2-(4-bromophenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001216
1-[3-(3,5-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001345
2-(4-methoxyphenyl)-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879176
N,N-diethyl-3-[2-(4-ethylphenyl)benzimidazol-1-yl]propan-1-amine
CID 175453602
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
1-(2-ethoxyethyl)-2-(4-methoxyphenyl)benzimidazole
CID 3507993
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 22684807
2-(4-methoxyphenyl)-1-(2-naphthalen-2-yloxyethyl)benzimidazole
CID 18879179

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine (CID 19938405) is N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The InChIKey is DNKCJBSJSPBJID-ZHACJKMWSA-N. The full InChI is InChI=1S/C38H41N5O2/c1-4-41(5-2)25-12-28-45-32-23-19-30(20-24-32)38-40-34-14-7-9-16-36(34)43(38)27-11-10-26-42-35-15-8-6-13-33(35)39-37(42)29-17-21-31(44-3)22-18-29/h6-11,13-24H,4-5,12,25-28H2,1-3H3/b11-10+.
What are the key properties of N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine has a molecular weight of 599.78 g/mol, XLogP of 8.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 19938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).