(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H31N3O3 — CID 125061905

IUPAC(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1
InChIInChI=1S/C29H31N3O3/c33-28(30-18-22-10-3-1-4-11-22)27-21-32(25-15-7-8-16-26(25)35-27)29(34)24-14-9-17-31(20-24)19-23-12-5-2-6-13-23/h1-8,10-13,15-16,24,27H,9,14,17-21H2,(H,30,33)/t24-,27+/m0/s1
InChIKeyBTIPBAICGAPUFA-RPLLCQBOSA-N
MW469.59 g/mol
LogP4.01
Rot. Bonds6

About (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125061905) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125061905
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1
InChIInChI=1S/C29H31N3O3/c33-28(30-18-22-10-3-1-4-11-22)27-21-32(25-15-7-8-16-26(25)35-27)29(34)24-14-9-17-31(20-24)19-23-12-5-2-6-13-23/h1-8,10-13,15-16,24,27H,9,14,17-21H2,(H,30,33)/t24-,27+/m0/s1
InChIKeyBTIPBAICGAPUFA-RPLLCQBOSA-N
XLogP4.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-benzyl-4-[(3R)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100777334
(2R)-4-[(3S)-1-benzylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063336
(2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778040
(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048255
methyl (2R)-4-[(3S)-1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125062272
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
4-[1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159240
(2R)-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100778050
(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800312
methyl (2R)-4-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100778413
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
CID 124703905
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125061905) is (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1.
What is the InChIKey of (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BTIPBAICGAPUFA-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-28(30-18-22-10-3-1-4-11-22)27-21-32(25-15-7-8-16-26(25)35-27)29(34)24-14-9-17-31(20-24)19-23-12-5-2-6-13-23/h1-8,10-13,15-16,24,27H,9,14,17-21H2,(H,30,33)/t24-,27+/m0/s1.
What are the key properties of (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-4-[(3S)-1-benzylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125061905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).