ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

C18H29N3O3 — CID 46427219

IUPACethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1ccc(N(CC)CC)cc1)C(C)C
InChIInChI=1S/C18H29N3O3/c1-6-21(7-2)15-11-9-14(10-12-15)19-17(22)16(13(4)5)20-18(23)24-8-3/h9-13,16H,6-8H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyVAMMRYJNWKSWTC-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.24
Rot. Bonds8

About ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46427219) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID46427219
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nameethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1ccc(N(CC)CC)cc1)C(C)C
InChIInChI=1S/C18H29N3O3/c1-6-21(7-2)15-11-9-14(10-12-15)19-17(22)16(13(4)5)20-18(23)24-8-3/h9-13,16H,6-8H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyVAMMRYJNWKSWTC-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.24
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-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650062
ethyl N-[3-methyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 42897624
ethyl N-[1-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46431121
ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate
CID 55813107
N-[4-(diethylamino)phenyl]-2-(4-methylphenoxy)propanamide
CID 4928472
N-[4-(diethylamino)phenyl]-2-propan-2-ylsulfonylpropanamide
CID 60553986
(2S)-2-amino-N-[4-(diethylamino)phenyl]pentanamide
CID 94728896
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
ethyl N-[4-[[(2R,3R)-2-ethyl-3-hydroxybutanoyl]amino]phenyl]carbamate
CID 99794465

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46427219) is ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)Nc1ccc(N(CC)CC)cc1)C(C)C.
What is the InChIKey of ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VAMMRYJNWKSWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-6-21(7-2)15-11-9-14(10-12-15)19-17(22)16(13(4)5)20-18(23)24-8-3/h9-13,16H,6-8H2,1-5H3,(H,19,22)(H,20,23).
What are the key properties of ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-(diethylamino)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46427219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).