N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide

C23H29N3O3 — CID 75462851

IUPACN-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESCC(NC(=O)C1CCOCC1)C(=O)Nc1ccc(N(C)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O3/c1-17(24-23(28)19-12-14-29-15-13-19)22(27)25-20-8-10-21(11-9-20)26(2)16-18-6-4-3-5-7-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyUSZJVGQEDHWQRJ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.19
Rot. Bonds7

About N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide

N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide (PubChem CID 75462851) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide
PubChem CID75462851
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESCC(NC(=O)C1CCOCC1)C(=O)Nc1ccc(N(C)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N3O3/c1-17(24-23(28)19-12-14-29-15-13-19)22(27)25-20-8-10-21(11-9-20)26(2)16-18-6-4-3-5-7-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyUSZJVGQEDHWQRJ-UHFFFAOYSA-N
XLogP3.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl N-methyl-N-[4-[2-(oxane-4-carbonylamino)propanoylamino]phenyl]carbamate
CID 75462855
N-[1-oxo-1-[4-(pyrrolidin-1-ylmethyl)anilino]propan-2-yl]oxane-4-carboxamide
CID 75462890
N-[4-[benzyl(methyl)amino]phenyl]oxolane-2-carboxamide
CID 112982284
N-[(2R)-1-anilino-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 94194364
N-[(2S)-1-(3-fluoro-4-methoxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide
CID 95175589
N-[(2R)-1-(3-chloro-4-cyclopentyloxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide
CID 95175612
N-[2-[benzyl(methyl)amino]-2-oxoethyl]oxane-4-carboxamide
CID 112992423
N-[4-(diethylamino)phenyl]oxane-4-carboxamide
CID 51188941
N-[5-(N-benzylanilino)-2-pyridinyl]oxane-4-carboxamide
CID 113035803
3-[4-[benzyl(methyl)amino]phenyl]-1,1-diethylurea
CID 60543423
4-N-benzyl-1-N-[4-(dimethylamino)phenyl]-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109148333
N-[4-[benzyl(methyl)amino]phenyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60543369

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide (CID 75462851) is N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide is CC(NC(=O)C1CCOCC1)C(=O)Nc1ccc(N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The InChIKey is USZJVGQEDHWQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(24-23(28)19-12-14-29-15-13-19)22(27)25-20-8-10-21(11-9-20)26(2)16-18-6-4-3-5-7-18/h3-11,17,19H,12-16H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide?
N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[benzyl(methyl)amino]anilino]-1-oxopropan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 75462851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).