tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate

C40H62N4O5 — CID 159612992

IUPACtert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate
SMILESCC(=O)N1CCC(N(CCCc2ccccc2)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N(CCCc1ccccc1)C1CCNCC1
InChIInChI=1S/C21H32N2O3.C19H30N2O2/c1-17(24)22-15-12-19(13-16-22)23(20(25)26-21(2,3)4)14-8-11-18-9-6-5-7-10-18;1-19(2,3)23-18(22)21(17-11-13-20-14-12-17)15-7-10-16-8-5-4-6-9-16/h5-7,9-10,19H,8,11-16H2,1-4H3;4-6,8-9,17,20H,7,10-15H2,1-3H3
InChIKeyMMYBAESBVYFFTA-UHFFFAOYSA-N
MW678.96 g/mol
LogP7.48
Rot. Bonds10

About tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate

tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate (PubChem CID 159612992) has the molecular formula C40H62N4O5 and a molecular weight of 678.96 g/mol. Its IUPAC name is tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate
PubChem CID159612992
Molecular FormulaC40H62N4O5
Molecular Weight678.96 g/mol
Exact Mass678.47
IUPAC Nametert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate
SMILESCC(=O)N1CCC(N(CCCc2ccccc2)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N(CCCc1ccccc1)C1CCNCC1
InChIInChI=1S/C21H32N2O3.C19H30N2O2/c1-17(24)22-15-12-19(13-16-22)23(20(25)26-21(2,3)4)14-8-11-18-9-6-5-7-10-18;1-19(2,3)23-18(22)21(17-11-13-20-14-12-17)15-7-10-16-8-5-4-6-9-16/h5-7,9-10,19H,8,11-16H2,1-4H3;4-6,8-9,17,20H,7,10-15H2,1-3H3
InChIKeyMMYBAESBVYFFTA-UHFFFAOYSA-N
XLogP7.48
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylcarbamate
CID 156539010
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
2-piperidin-4-ylpropan-2-yl 5-phenylpentanoate
CID 155076614
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 69427895
tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
CID 58996527
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-(3-fluoropropyl)-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 58365097
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
CID 19593183
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-piperidin-4-ylcarbamate
CID 90457113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate (CID 159612992) is tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate is CC(=O)N1CCC(N(CCCc2ccccc2)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N(CCCc1ccccc1)C1CCNCC1.
What is the InChIKey of tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate?
The InChIKey is MMYBAESBVYFFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3.C19H30N2O2/c1-17(24)22-15-12-19(13-16-22)23(20(25)26-21(2,3)4)14-8-11-18-9-6-5-7-10-18;1-19(2,3)23-18(22)21(17-11-13-20-14-12-17)15-7-10-16-8-5-4-6-9-16/h5-7,9-10,19H,8,11-16H2,1-4H3;4-6,8-9,17,20H,7,10-15H2,1-3H3.
What are the key properties of tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate?
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate has a molecular weight of 678.96 g/mol, XLogP of 7.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 159612992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).