N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide

C19H26N2O2 — CID 94181986

IUPACN-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide
SMILESCC[C@@H](C)NC(=O)c1cccc(CNC(=O)[C@@H]2CC=CCC2)c1
InChIInChI=1S/C19H26N2O2/c1-3-14(2)21-19(23)17-11-7-8-15(12-17)13-20-18(22)16-9-5-4-6-10-16/h4-5,7-8,11-12,14,16H,3,6,9-10,13H2,1-2H3,(H,20,22)(H,21,23)/t14-,16-/m1/s1
InChIKeyXJAASDGZUCRXRM-GDBMZVCRSA-N
MW314.43 g/mol
LogP3.19
Rot. Bonds6

About N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide

N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide (PubChem CID 94181986) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide
PubChem CID94181986
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC NameN-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide
SMILESCC[C@@H](C)NC(=O)c1cccc(CNC(=O)[C@@H]2CC=CCC2)c1
InChIInChI=1S/C19H26N2O2/c1-3-14(2)21-19(23)17-11-7-8-15(12-17)13-20-18(22)16-9-5-4-6-10-16/h4-5,7-8,11-12,14,16H,3,6,9-10,13H2,1-2H3,(H,20,22)(H,21,23)/t14-,16-/m1/s1
InChIKeyXJAASDGZUCRXRM-GDBMZVCRSA-N
XLogP3.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94201321
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119287317
N-butan-2-yl-3-[(3-piperidin-4-ylbutanoylamino)methyl]benzamide;hydrochloride
CID 119719754
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
methyl 1-[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252465
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119719720
1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55798311
N-butan-2-yl-4-[(cyclobutanecarbonylamino)methyl]benzamide
CID 51082846
3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide
CID 119719747
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide (CID 94181986) is N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide is CC[C@@H](C)NC(=O)c1cccc(CNC(=O)[C@@H]2CC=CCC2)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide?
The InChIKey is XJAASDGZUCRXRM-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-3-14(2)21-19(23)17-11-7-8-15(12-17)13-20-18(22)16-9-5-4-6-10-16/h4-5,7-8,11-12,14,16H,3,6,9-10,13H2,1-2H3,(H,20,22)(H,21,23)/t14-,16-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide?
N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide has a molecular weight of 314.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide is sourced from PubChem (CID 94181986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).