3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide

C20H25N3O — CID 25002044

IUPAC3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide
SMILESCC(C)C(NCC1NC1c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H25N3O/c1-14(2)18(20(24)22-16-11-7-4-8-12-16)21-13-17-19(23-17)15-9-5-3-6-10-15/h3-12,14,17-19,21,23H,13H2,1-2H3,(H,22,24)
InChIKeyKCTHMYRKCDNOAO-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.95
Rot. Bonds7

About 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide

3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide (PubChem CID 25002044) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide.

Molecular Properties

Compound Name3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide
PubChem CID25002044
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide
SMILESCC(C)C(NCC1NC1c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H25N3O/c1-14(2)18(20(24)22-16-11-7-4-8-12-16)21-13-17-19(23-17)15-9-5-3-6-10-15/h3-12,14,17-19,21,23H,13H2,1-2H3,(H,22,24)
InChIKeyKCTHMYRKCDNOAO-UHFFFAOYSA-N
XLogP2.95
TPSA63.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide
CID 87164646
(2S)-2-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]aziridin-2-yl]methylamino]-3-methyl-N-phenylbutanamide
CID 24997287
(2R)-2-[[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]aziridin-2-yl]methylamino]-3-methyl-N-phenylbutanamide
CID 59620904
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
(2S)-2-(benzylamino)-N-phenylpropanamide
CID 2443956
2-(benzylamino)-N-phenylpropanamide
CID 4877973
2-[(2-anilino-2-oxoethyl)amino]-3-methylbutanamide
CID 103914138
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
N-(4-anilinophenyl)-2-(carbamoylamino)-3-methylbutanamide
CID 46467490
N-phenyl-2-(2-phenylethylamino)propanamide
CID 43083341
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide?
The IUPAC name of 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide (CID 25002044) is 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide.
What is the SMILES notation for 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide?
The canonical SMILES for 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide is CC(C)C(NCC1NC1c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide?
The InChIKey is KCTHMYRKCDNOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-14(2)18(20(24)22-16-11-7-4-8-12-16)21-13-17-19(23-17)15-9-5-3-6-10-15/h3-12,14,17-19,21,23H,13H2,1-2H3,(H,22,24).
What are the key properties of 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide?
3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide has a molecular weight of 323.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenyl-2-[(3-phenylaziridin-2-yl)methylamino]butanamide is sourced from PubChem (CID 25002044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).