N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide

C33H45N3O3 — CID 142114281

IUPACN-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide
SMILESCC(=O)C(C)NC(=O)CC(c1ccccc1)c1ccccc1.CCC(=O)Nc1cccc(CN)c1.CCCC
InChIInChI=1S/C19H21NO2.C10H14N2O.C4H10/c1-14(15(2)21)20-19(22)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-10(13)12-9-5-3-4-8(6-9)7-11;1-3-4-2/h3-12,14,18H,13H2,1-2H3,(H,20,22);3-6H,2,7,11H2,1H3,(H,12,13);3-4H2,1-2H3
InChIKeyREETVDQLWUCURH-UHFFFAOYSA-N
MW531.74 g/mol
LogP6.60
Rot. Bonds10

About N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide

N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide (PubChem CID 142114281) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide
PubChem CID142114281
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC NameN-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide
SMILESCC(=O)C(C)NC(=O)CC(c1ccccc1)c1ccccc1.CCC(=O)Nc1cccc(CN)c1.CCCC
InChIInChI=1S/C19H21NO2.C10H14N2O.C4H10/c1-14(15(2)21)20-19(22)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-10(13)12-9-5-3-4-8(6-9)7-11;1-3-4-2/h3-12,14,18H,13H2,1-2H3,(H,20,22);3-6H,2,7,11H2,1H3,(H,12,13);3-4H2,1-2H3
InChIKeyREETVDQLWUCURH-UHFFFAOYSA-N
XLogP6.60
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-3,3-diphenylpropanamide
CID 1190632
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
N-(3-benzylphenyl)propanamide
CID 70797974
3,3-diphenyl-N-[1-[4-(propanoylamino)phenyl]ethyl]propanamide
CID 46468381
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
2-[3-(aminomethyl)anilino]propanoic acid
CID 174745837
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-[3-(aminomethyl)phenyl]-2-phenoxyacetamide
CID 16781265
1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
CID 62200638
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
4-amino-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 81087317
(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide
CID 101214031

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide (CID 142114281) is N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide is CC(=O)C(C)NC(=O)CC(c1ccccc1)c1ccccc1.CCC(=O)Nc1cccc(CN)c1.CCCC.
What is the InChIKey of N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide?
The InChIKey is REETVDQLWUCURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.C10H14N2O.C4H10/c1-14(15(2)21)20-19(22)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-10(13)12-9-5-3-4-8(6-9)7-11;1-3-4-2/h3-12,14,18H,13H2,1-2H3,(H,20,22);3-6H,2,7,11H2,1H3,(H,12,13);3-4H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide?
N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide has a molecular weight of 531.74 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]propanamide;butane;N-(3-oxobutan-2-yl)-3,3-diphenylpropanamide is sourced from PubChem (CID 142114281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).