tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate

C23H35N3O4 — CID 108919706

IUPACtert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCc1cccc(CCC(=O)N2CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H35N3O4/c1-17-6-5-7-18(16-17)8-9-21(28)26-14-11-19(12-15-26)25-20(27)10-13-24-22(29)30-23(2,3)4/h5-7,16,19H,8-15H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyISPOASGBJDTLQJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 108919706) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID108919706
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCc1cccc(CCC(=O)N2CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C23H35N3O4/c1-17-6-5-7-18(16-17)8-9-21(28)26-14-11-19(12-15-26)25-20(27)10-13-24-22(29)30-23(2,3)4/h5-7,16,19H,8-15H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyISPOASGBJDTLQJ-UHFFFAOYSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108900871
3-(3-methylphenyl)-N-(1-pentanoylpiperidin-4-yl)propanamide
CID 110819545
tert-butyl N-[3-[4-[3-(2-methoxyphenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919699
tert-butyl N-[3-[[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919622
tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108556444
tert-butyl N-[3-oxo-3-[4-[[2-(4-propylphenoxy)acetyl]amino]piperidin-1-yl]propyl]carbamate
CID 108919631
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919736
tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methylphenyl)acetamide
CID 110822276
tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate (CID 108919706) is tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate is Cc1cccc(CCC(=O)N2CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is ISPOASGBJDTLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17-6-5-7-18(16-17)8-9-21(28)26-14-11-19(12-15-26)25-20(27)10-13-24-22(29)30-23(2,3)4/h5-7,16,19H,8-15H2,1-4H3,(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).