N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine

C30H36N4O3 — CID 162653776

IUPACN,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2c(-c3ccc(OC)cc3)nnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H36N4O3/c1-5-33(6-2)20-7-21-37-28-18-12-25(13-19-28)30-29(24-10-16-27(36-4)17-11-24)31-32-34(30)22-23-8-14-26(35-3)15-9-23/h8-19H,5-7,20-22H2,1-4H3
InChIKeyMWSKMRSWWKEZPQ-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.79
Rot. Bonds13

About N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine

N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine (PubChem CID 162653776) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine
PubChem CID162653776
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC NameN,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(-c2c(-c3ccc(OC)cc3)nnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H36N4O3/c1-5-33(6-2)20-7-21-37-28-18-12-25(13-19-28)30-29(24-10-16-27(36-4)17-11-24)31-32-34(30)22-23-8-14-26(35-3)15-9-23/h8-19H,5-7,20-22H2,1-4H3
InChIKeyMWSKMRSWWKEZPQ-UHFFFAOYSA-N
XLogP5.79
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 16190632
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-(4-pentylphenyl)triazol-4-yl]ethanamine
CID 155566846
1-Benzyl-4-(4-methoxyphenyl)-1h-1,2,3-triazole
CID 25185932
4-(4-Methoxyphenyl)-1-(4-phenoxyphenyl)triazole
CID 11493912
4-[(1R)-1-phenoxyethyl]-5-[5-[(1R)-1-phenoxyethyl]-3-(phenylmethyl)-4-triazolyl]-1-(phenylmethyl)triazole
CID 16745923
1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole
CID 16745954
(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol
CID 46902624
(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methoxyphenyl)piperidin-4-ol
CID 46902729
N-benzyl-N-methyl-2-[5-(phenoxymethyl)-4-phenyltriazol-1-yl]acetamide
CID 49786914
N,N-diethyl-2-[5-[4-(4-methoxyphenyl)phenyl]-1-[(4-pentylphenyl)methyl]triazol-4-yl]ethanamine
CID 155526373
1-Benzyl-4-phenyl-5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]triazole
CID 162646474

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine (CID 162653776) is N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(-c2c(-c3ccc(OC)cc3)nnn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine?
The InChIKey is MWSKMRSWWKEZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-5-33(6-2)20-7-21-37-28-18-12-25(13-19-28)30-29(24-10-16-27(36-4)17-11-24)31-32-34(30)22-23-8-14-26(35-3)15-9-23/h8-19H,5-7,20-22H2,1-4H3.
What are the key properties of N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine has a molecular weight of 500.64 g/mol, XLogP of 5.79, 13 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-[5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]triazol-4-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 162653776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).