N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide

C20H30N6O2 — CID 119877260

IUPACN-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCN(C)CCCOc1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)cc1
InChIInChI=1S/C20H30N6O2/c1-25(2)12-3-13-28-18-6-4-16(5-7-18)14-22-20(27)19-15-26(24-23-19)17-8-10-21-11-9-17/h4-7,15,17,21H,3,8-14H2,1-2H3,(H,22,27)
InChIKeyBURUNJHTUPGTSM-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.46
Rot. Bonds9

About N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide

N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119877260) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119877260
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC NameN-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCN(C)CCCOc1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)cc1
InChIInChI=1S/C20H30N6O2/c1-25(2)12-3-13-28-18-6-4-16(5-7-18)14-22-20(27)19-15-26(24-23-19)17-8-10-21-11-9-17/h4-7,15,17,21H,3,8-14H2,1-2H3,(H,22,27)
InChIKeyBURUNJHTUPGTSM-UHFFFAOYSA-N
XLogP1.46
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(dimethylamino)propoxy]phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119885815
N-[3-(4-methylphenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119757238
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
CID 119746496
N-[(3-ethoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119714461
N-[2-(4-chlorophenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119690029
N-[(2,4-dimethoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119705244
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119683686
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119846347
N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119732509
N-[(3-methylphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119709513
1-piperidin-4-yl-N-[(4-pyrazol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 119725267

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119877260) is N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide is CN(C)CCCOc1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)cc1.
What is the InChIKey of N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is BURUNJHTUPGTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-25(2)12-3-13-28-18-6-4-16(5-7-18)14-22-20(27)19-15-26(24-23-19)17-8-10-21-11-9-17/h4-7,15,17,21H,3,8-14H2,1-2H3,(H,22,27).
What are the key properties of N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119877260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).