tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine

C32H52N6O2 — CID 161481622

IUPACtert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(NC(=O)OC(C)(C)C)cc2)CC1.CNc1ccc(N2CCC(N(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O2.C14H23N3/c1-18(2,3)23-17(22)19-14-6-8-16(9-7-14)21-12-10-15(11-13-21)20(4)5;1-15-12-4-6-14(7-5-12)17-10-8-13(9-11-17)16(2)3/h6-9,15H,10-13H2,1-5H3,(H,19,22);4-7,13,15H,8-11H2,1-3H3
InChIKeyWEKYGQPRGITHLC-UHFFFAOYSA-N
MW552.81 g/mol
LogP5.82
Rot. Bonds6

About tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine

tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine (PubChem CID 161481622) has the molecular formula C32H52N6O2 and a molecular weight of 552.81 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
PubChem CID161481622
Molecular FormulaC32H52N6O2
Molecular Weight552.81 g/mol
Exact Mass552.42
IUPAC Nametert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(NC(=O)OC(C)(C)C)cc2)CC1.CNc1ccc(N2CCC(N(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O2.C14H23N3/c1-18(2,3)23-17(22)19-14-6-8-16(9-7-14)21-12-10-15(11-13-21)20(4)5;1-15-12-4-6-14(7-5-12)17-10-8-13(9-11-17)16(2)3/h6-9,15H,10-13H2,1-5H3,(H,19,22);4-7,13,15H,8-11H2,1-3H3
InChIKeyWEKYGQPRGITHLC-UHFFFAOYSA-N
XLogP5.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate
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2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
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2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
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N-[4-(4-hydroxypiperidin-1-yl)phenyl]acetamide
CID 57253854

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine?
The IUPAC name of tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine (CID 161481622) is tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine.
What is the SMILES notation for tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine?
The canonical SMILES for tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine is CN(C)C1CCN(c2ccc(NC(=O)OC(C)(C)C)cc2)CC1.CNc1ccc(N2CCC(N(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine?
The InChIKey is WEKYGQPRGITHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.C14H23N3/c1-18(2,3)23-17(22)19-14-6-8-16(9-7-14)21-12-10-15(11-13-21)20(4)5;1-15-12-4-6-14(7-5-12)17-10-8-13(9-11-17)16(2)3/h6-9,15H,10-13H2,1-5H3,(H,19,22);4-7,13,15H,8-11H2,1-3H3.
What are the key properties of tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine?
tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine has a molecular weight of 552.81 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine is sourced from PubChem (CID 161481622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).