ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

C21H29N3O4 — CID 3152307

IUPACethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1
InChIInChI=1S/C21H29N3O4/c1-3-28-21(27)24-14-12-23(13-15-24)19(25)17-8-10-22(11-9-17)20(26)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3
InChIKeyTWYGQKIOVPITPN-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.15
Rot. Bonds3

About ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 3152307) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID3152307
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1
InChIInChI=1S/C21H29N3O4/c1-3-28-21(27)24-14-12-23(13-15-24)19(25)17-8-10-22(11-9-17)20(26)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3
InChIKeyTWYGQKIOVPITPN-UHFFFAOYSA-N
XLogP2.15
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
ethyl 4-[1-(2,6-dimethoxybenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 126029620
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
ethyl 4-(1-acetylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 110686039
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 137344390
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 40880014
[1-(2-methylbenzoyl)piperidin-4-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 18133999

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate (CID 3152307) is ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is TWYGQKIOVPITPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-28-21(27)24-14-12-23(13-15-24)19(25)17-8-10-22(11-9-17)20(26)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3.
What are the key properties of ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3152307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).