N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide

C26H31N3O2 — CID 142242234

IUPACN-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide
SMILESCCc1cccc(CNCC(ON)C(C)NC(=O)c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C26H31N3O2/c1-3-20-9-7-10-21(15-20)17-28-18-25(31-27)19(2)29-26(30)24-14-8-13-23(16-24)22-11-5-4-6-12-22/h4-16,19,25,28H,3,17-18,27H2,1-2H3,(H,29,30)
InChIKeyKLDSZQNZSQBPQP-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.08
Rot. Bonds10

About N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide

N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide (PubChem CID 142242234) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide
PubChem CID142242234
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide
SMILESCCc1cccc(CNCC(ON)C(C)NC(=O)c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C26H31N3O2/c1-3-20-9-7-10-21(15-20)17-28-18-25(31-27)19(2)29-26(30)24-14-8-13-23(16-24)22-11-5-4-6-12-22/h4-16,19,25,28H,3,17-18,27H2,1-2H3,(H,29,30)
InChIKeyKLDSZQNZSQBPQP-UHFFFAOYSA-N
XLogP4.08
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene
CID 142242233
N-[(2R)-3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-3-phenylbenzamide
CID 70881613
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
3-[4-(hydroxymethyl)phenyl]-N-propan-2-ylbenzamide
CID 39782664
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
N-(1-methoxypropan-2-yl)-3-phenylbenzamide;hydrochloride
CID 172776403
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-3-methylbutan-2-yl]-3-(1-phenylethyl)benzamide
CID 71168975
N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417

Frequently Asked Questions

What is the IUPAC name of N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide?
The IUPAC name of N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide (CID 142242234) is N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide?
The canonical SMILES for N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide is CCc1cccc(CNCC(ON)C(C)NC(=O)c2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide?
The InChIKey is KLDSZQNZSQBPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-3-20-9-7-10-21(15-20)17-28-18-25(31-27)19(2)29-26(30)24-14-8-13-23(16-24)22-11-5-4-6-12-22/h4-16,19,25,28H,3,17-18,27H2,1-2H3,(H,29,30).
What are the key properties of N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide?
N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide has a molecular weight of 417.55 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide is sourced from PubChem (CID 142242234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).