1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide

C23H35N5O3 — CID 26341215

IUPAC1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
SMILESCCOc1cc(CN2CCC[C@H](Cn3cc(C(=O)N(CC)CC)nn3)C2)ccc1OC
InChIInChI=1S/C23H35N5O3/c1-5-27(6-2)23(29)20-17-28(25-24-20)16-19-9-8-12-26(15-19)14-18-10-11-21(30-4)22(13-18)31-7-3/h10-11,13,17,19H,5-9,12,14-16H2,1-4H3/t19-/m0/s1
InChIKeyOROGWMDBJWLXBT-IBGZPJMESA-N
MW429.57 g/mol
LogP3.08
Rot. Bonds10

About 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide

1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide (PubChem CID 26341215) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
PubChem CID26341215
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
SMILESCCOc1cc(CN2CCC[C@H](Cn3cc(C(=O)N(CC)CC)nn3)C2)ccc1OC
InChIInChI=1S/C23H35N5O3/c1-5-27(6-2)23(29)20-17-28(25-24-20)16-19-9-8-12-26(15-19)14-18-10-11-21(30-4)22(13-18)31-7-3/h10-11,13,17,19H,5-9,12,14-16H2,1-4H3/t19-/m0/s1
InChIKeyOROGWMDBJWLXBT-IBGZPJMESA-N
XLogP3.08
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(3R)-1-[(4-acetamidophenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
CID 26348448
N,N-diethyl-1-[[1-(furan-3-ylmethyl)piperidin-3-yl]methyl]triazole-4-carboxamide
CID 45202777
N,N-diethyl-1-[[1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl]methyl]triazole-4-carboxamide
CID 45224059
1-[[1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide
CID 45179659
1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 45199833
[1-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 45167543
methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 45244526
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
(3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 765858
(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26358274
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide?
The IUPAC name of 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide (CID 26341215) is 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide.
What is the SMILES notation for 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide?
The canonical SMILES for 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide is CCOc1cc(CN2CCC[C@H](Cn3cc(C(=O)N(CC)CC)nn3)C2)ccc1OC.
What is the InChIKey of 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide?
The InChIKey is OROGWMDBJWLXBT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N5O3/c1-5-27(6-2)23(29)20-17-28(25-24-20)16-19-9-8-12-26(15-19)14-18-10-11-21(30-4)22(13-18)31-7-3/h10-11,13,17,19H,5-9,12,14-16H2,1-4H3/t19-/m0/s1.
What are the key properties of 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide?
1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]-N,N-diethyltriazole-4-carboxamide is sourced from PubChem (CID 26341215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).