4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline

C23H31N3 — CID 7176847

IUPAC4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2N(Cc3ccccc3)CC[C@H]3CCCCN32)cc1
InChIInChI=1S/C23H31N3/c1-24(2)21-13-11-20(12-14-21)23-25(18-19-8-4-3-5-9-19)17-15-22-10-6-7-16-26(22)23/h3-5,8-9,11-14,22-23H,6-7,10,15-18H2,1-2H3/t22-,23+/m1/s1
InChIKeyNEVIELUTPGBCJW-PKTZIBPZSA-N
MW349.52 g/mol
LogP4.51
Rot. Bonds4

About 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline

4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline (PubChem CID 7176847) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline
PubChem CID7176847
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC Name4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2N(Cc3ccccc3)CC[C@H]3CCCCN32)cc1
InChIInChI=1S/C23H31N3/c1-24(2)21-13-11-20(12-14-21)23-25(18-19-8-4-3-5-9-19)17-15-22-10-6-7-16-26(22)23/h3-5,8-9,11-14,22-23H,6-7,10,15-18H2,1-2H3/t22-,23+/m1/s1
InChIKeyNEVIELUTPGBCJW-PKTZIBPZSA-N
XLogP4.51
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine
CID 11888526
1-benzyl-4-[(2R)-2-methylpiperidin-1-yl]piperidine
CID 30983085
4-[1,3-bis(thiophen-2-ylmethyl)imidazolidin-2-yl]-N,N-dimethylaniline
CID 11760772
1-benzyl-3-[(4-chlorophenyl)methyl]-2-phenylimidazolidine
CID 101217631
(2S)-1-benzyl-2-propylpiperidine
CID 71407726
4-[[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N,N-dimethylaniline
CID 95792036
1-benzyl-2-fluoropiperidine
CID 54431864
(2R)-1-benzylpiperidin-2-amine
CID 97050484
4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline
CID 11049647
1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787496
1-N-(1-benzylpiperidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 90316616

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline (CID 7176847) is 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2N(Cc3ccccc3)CC[C@H]3CCCCN32)cc1.
What is the InChIKey of 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline?
The InChIKey is NEVIELUTPGBCJW-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H31N3/c1-24(2)21-13-11-20(12-14-21)23-25(18-19-8-4-3-5-9-19)17-15-22-10-6-7-16-26(22)23/h3-5,8-9,11-14,22-23H,6-7,10,15-18H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline?
4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline has a molecular weight of 349.52 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7176847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).