ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate

C21H31N3O4 — CID 113122143

IUPACethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)NCc2ccc(C)cc2)C(C)=O)CC1
InChIInChI=1S/C21H31N3O4/c1-4-28-21(27)23-12-9-19(10-13-23)24(17(3)25)14-11-20(26)22-15-18-7-5-16(2)6-8-18/h5-8,19H,4,9-15H2,1-3H3,(H,22,26)
InChIKeyGUOYDMMMCGMSNS-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.47
Rot. Bonds7

About ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate

ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate (PubChem CID 113122143) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
PubChem CID113122143
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)NCc2ccc(C)cc2)C(C)=O)CC1
InChIInChI=1S/C21H31N3O4/c1-4-28-21(27)23-12-9-19(10-13-23)24(17(3)25)14-11-20(26)22-15-18-7-5-16(2)6-8-18/h5-8,19H,4,9-15H2,1-3H3,(H,22,26)
InChIKeyGUOYDMMMCGMSNS-UHFFFAOYSA-N
XLogP2.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[acetyl-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 113122149
ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122175
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122169
ethyl 4-[acetyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 113165684
ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113056382
ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122153
3-[acetyl(cyclopentyl)amino]-N-benzylpropanamide
CID 113116330
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
4-(4-aminopiperidin-1-yl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 92925458
ethyl 4-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
ethyl 4-[acetyl-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122126
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate (CID 113122143) is ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCC(=O)NCc2ccc(C)cc2)C(C)=O)CC1.
What is the InChIKey of ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate?
The InChIKey is GUOYDMMMCGMSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-28-21(27)23-12-9-19(10-13-23)24(17(3)25)14-11-20(26)22-15-18-7-5-16(2)6-8-18/h5-8,19H,4,9-15H2,1-3H3,(H,22,26).
What are the key properties of ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate?
ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113122143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).