(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide

C22H29N3O — CID 143311626

IUPAC(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC2=C1C=CCC2)[C@@H]1CN(Cc2ccccc2)CCN1
InChIInChI=1S/C22H29N3O/c26-22(24-20-12-6-10-18-9-4-5-11-19(18)20)21-16-25(14-13-23-21)15-17-7-2-1-3-8-17/h1-3,5,7-8,11,20-21,23H,4,6,9-10,12-16H2,(H,24,26)/t20-,21+/m1/s1
InChIKeyWBCVYGUKFZBZAR-RTWAWAEBSA-N
MW351.49 g/mol
LogP2.78
Rot. Bonds4

About (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide

(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide (PubChem CID 143311626) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide
PubChem CID143311626
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC2=C1C=CCC2)[C@@H]1CN(Cc2ccccc2)CCN1
InChIInChI=1S/C22H29N3O/c26-22(24-20-12-6-10-18-9-4-5-11-19(18)20)21-16-25(14-13-23-21)15-17-7-2-1-3-8-17/h1-3,5,7-8,11,20-21,23H,4,6,9-10,12-16H2,(H,24,26)/t20-,21+/m1/s1
InChIKeyWBCVYGUKFZBZAR-RTWAWAEBSA-N
XLogP2.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide;molecular hydrogen
CID 143311625
(2S)-4-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975232
N-(1-benzylpyrrolidin-3-yl)pyrrolidine-2-carboxamide
CID 43424739
(2S)-N-cyclopropyl-4-(2,2-diphenylethyl)piperazine-2-carboxamide
CID 95721803
(2S)-N-methyl-4-(2-phenylethyl)piperazine-2-carboxamide
CID 95804018
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
CID 95731948
(2S)-4-[(8-chloroquinolin-2-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
CID 95721592
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
CID 95556952
4-benzyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958700
(2R)-N-[(4-benzylmorpholin-2-yl)methyl]piperidine-2-carboxamide
CID 119829812

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide?
The IUPAC name of (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide (CID 143311626) is (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide is O=C(N[C@@H]1CCCC2=C1C=CCC2)[C@@H]1CN(Cc2ccccc2)CCN1.
What is the InChIKey of (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide?
The InChIKey is WBCVYGUKFZBZAR-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H29N3O/c26-22(24-20-12-6-10-18-9-4-5-11-19(18)20)21-16-25(14-13-23-21)15-17-7-2-1-3-8-17/h1-3,5,7-8,11,20-21,23H,4,6,9-10,12-16H2,(H,24,26)/t20-,21+/m1/s1.
What are the key properties of (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide?
(2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-N-[(1R)-1,2,3,4,5,6-hexahydronaphthalen-1-yl]piperazine-2-carboxamide is sourced from PubChem (CID 143311626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).