N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

C18H27N3O4 — CID 19893675

IUPACN-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCC1(C)OCC(C)(C)C(C(=O)NCCC(=O)Nc2ccccc2N)O1
InChIInChI=1S/C18H27N3O4/c1-17(2)11-24-18(3,4)25-15(17)16(23)20-10-9-14(22)21-13-8-6-5-7-12(13)19/h5-8,15H,9-11,19H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyNSCSGEZLCBITJQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.89
Rot. Bonds5

About N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (PubChem CID 19893675) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
PubChem CID19893675
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCC1(C)OCC(C)(C)C(C(=O)NCCC(=O)Nc2ccccc2N)O1
InChIInChI=1S/C18H27N3O4/c1-17(2)11-24-18(3,4)25-15(17)16(23)20-10-9-14(22)21-13-8-6-5-7-12(13)19/h5-8,15H,9-11,19H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyNSCSGEZLCBITJQ-UHFFFAOYSA-N
XLogP1.89
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 170974240
(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 118353369
N-[3-amino-1-[2-(octanoylamino)phenyl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 57144034
(4R,5R)-4-N,5-N-bis(2-aminophenyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxamide
CID 11079170
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
CID 155145205
2-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 139688886
N-(2-aminophenyl)-3-[methoxy(methyl)amino]propanamide
CID 43627652
N-[4-(2-aminoanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 119422393
[1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 139818276
N-(2-aminophenyl)-3-[methyl-(2-methyloxolan-3-yl)amino]propanamide
CID 82732171
N-(2-aminophenyl)octadecanamide
CID 68839220

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (CID 19893675) is N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is CC1(C)OCC(C)(C)C(C(=O)NCCC(=O)Nc2ccccc2N)O1.
What is the InChIKey of N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The InChIKey is NSCSGEZLCBITJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-17(2)11-24-18(3,4)25-15(17)16(23)20-10-9-14(22)21-13-8-6-5-7-12(13)19/h5-8,15H,9-11,19H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 19893675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).