ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate

C16H23N3O4 — CID 46427395

IUPACethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C16H23N3O4/c1-4-23-16(22)17-10-9-14(20)18-12-5-7-13(8-6-12)19-15(21)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,22)(H,18,20)(H,19,21)
InChIKeyHBLXGFWQWZZUBO-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.36
Rot. Bonds7

About ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate

ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate (PubChem CID 46427395) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate
PubChem CID46427395
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nameethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)Nc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C16H23N3O4/c1-4-23-16(22)17-10-9-14(20)18-12-5-7-13(8-6-12)19-15(21)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,22)(H,18,20)(H,19,21)
InChIKeyHBLXGFWQWZZUBO-UHFFFAOYSA-N
XLogP2.36
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]carbamate
CID 60853812
ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate
CID 163196881
ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
CID 40803216
(2R)-2-chloro-N-[3-(4-methylanilino)-3-oxopropyl]propanamide
CID 40803222
ethyl N-[3-[[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]amino]-3-oxopropyl]carbamate
CID 47059053
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
2-methyl-N-[4-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanamide
CID 54818036
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
CID 40803225
ethyl N-[3-[(4-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamate
CID 46427204
ethyl N-[3-(methylamino)-3-oxopropyl]carbamate
CID 60762452

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate (CID 46427395) is ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate is CCOC(=O)NCCC(=O)Nc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate?
The InChIKey is HBLXGFWQWZZUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-23-16(22)17-10-9-14(20)18-12-5-7-13(8-6-12)19-15(21)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,22)(H,18,20)(H,19,21).
What are the key properties of ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate?
ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 46427395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).