tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride

C36H52ClN5O2 — CID 157151362

IUPACtert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCN1CCC(c2ccccc2C#N)CC1.CCCCN1CCC(c2ccccc2C#N)CC1.Cl
InChIInChI=1S/C20H29N3O2.C16H22N2.ClH/c1-20(2,3)25-19(24)22-11-6-12-23-13-9-16(10-14-23)18-8-5-4-7-17(18)15-21;1-2-3-10-18-11-8-14(9-12-18)16-7-5-4-6-15(16)13-17;/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,22,24);4-7,14H,2-3,8-12H2,1H3;1H
InChIKeyZCVAYCIESYSASI-UHFFFAOYSA-N
MW622.30 g/mol
LogP7.61
Rot. Bonds9

About tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride

tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride (PubChem CID 157151362) has the molecular formula C36H52ClN5O2 and a molecular weight of 622.30 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride
PubChem CID157151362
Molecular FormulaC36H52ClN5O2
Molecular Weight622.30 g/mol
Exact Mass621.38
IUPAC Nametert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCN1CCC(c2ccccc2C#N)CC1.CCCCN1CCC(c2ccccc2C#N)CC1.Cl
InChIInChI=1S/C20H29N3O2.C16H22N2.ClH/c1-20(2,3)25-19(24)22-11-6-12-23-13-9-16(10-14-23)18-8-5-4-7-17(18)15-21;1-2-3-10-18-11-8-14(9-12-18)16-7-5-4-6-15(16)13-17;/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,22,24);4-7,14H,2-3,8-12H2,1H3;1H
InChIKeyZCVAYCIESYSASI-UHFFFAOYSA-N
XLogP7.61
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.30
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 22729485
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tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
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tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
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2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidin-4-yl]oxyacetic acid
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tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
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tert-butyl N-[3-[4-[3-[(2-nitrophenyl)carbamothioylamino]propyl]piperazin-1-yl]propyl]carbamate
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ethyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidin-4-yl]oxyacetate
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tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
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tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate
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tert-butyl N-[5-(3-carbamoylpyrrolidin-1-yl)pentyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride?
The IUPAC name of tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride (CID 157151362) is tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride.
What is the SMILES notation for tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride?
The canonical SMILES for tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride is CC(C)(C)OC(=O)NCCCN1CCC(c2ccccc2C#N)CC1.CCCCN1CCC(c2ccccc2C#N)CC1.Cl.
What is the InChIKey of tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride?
The InChIKey is ZCVAYCIESYSASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.C16H22N2.ClH/c1-20(2,3)25-19(24)22-11-6-12-23-13-9-16(10-14-23)18-8-5-4-7-17(18)15-21;1-2-3-10-18-11-8-14(9-12-18)16-7-5-4-6-15(16)13-17;/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,22,24);4-7,14H,2-3,8-12H2,1H3;1H.
What are the key properties of tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride?
tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride has a molecular weight of 622.30 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-cyanophenyl)piperidin-1-yl]propyl]carbamate;2-(1-butylpiperidin-4-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 157151362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).