N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide

C50H59Cl3N8O2 — CID 159328751

IUPACN-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide
SMILESCC(C)(C)NC1CCN(c2cc(NC(=O)c3ccc(Cl)cc3)nc3ccccc23)CC1.CC(C)(C)NC1CCNCC1.O=C(Nc1cc(Cl)c2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN4O.C16H10Cl2N2O.C9H20N2/c1-25(2,3)29-19-12-14-30(15-13-19)22-16-23(27-21-7-5-4-6-20(21)22)28-24(31)17-8-10-18(26)11-9-17;17-11-7-5-10(6-8-11)16(21)20-15-9-13(18)12-3-1-2-4-14(12)19-15;1-9(2,3)11-8-4-6-10-7-5-8/h4-11,16,19,29H,12-15H2,1-3H3,(H,27,28,31);1-9H,(H,19,20,21);8,10-11H,4-7H2,1-3H3
InChIKeyLERZSPGSFPVYNW-UHFFFAOYSA-N
MW910.44 g/mol
LogP11.42
Rot. Bonds7

About N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide

N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide (PubChem CID 159328751) has the molecular formula C50H59Cl3N8O2 and a molecular weight of 910.44 g/mol. Its IUPAC name is N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide
PubChem CID159328751
Molecular FormulaC50H59Cl3N8O2
Molecular Weight910.44 g/mol
Exact Mass908.38
IUPAC NameN-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide
SMILESCC(C)(C)NC1CCN(c2cc(NC(=O)c3ccc(Cl)cc3)nc3ccccc23)CC1.CC(C)(C)NC1CCNCC1.O=C(Nc1cc(Cl)c2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN4O.C16H10Cl2N2O.C9H20N2/c1-25(2,3)29-19-12-14-30(15-13-19)22-16-23(27-21-7-5-4-6-20(21)22)28-24(31)17-8-10-18(26)11-9-17;17-11-7-5-10(6-8-11)16(21)20-15-9-13(18)12-3-1-2-4-14(12)19-15;1-9(2,3)11-8-4-6-10-7-5-8/h4-11,16,19,29H,12-15H2,1-3H3,(H,27,28,31);1-9H,(H,19,20,21);8,10-11H,4-7H2,1-3H3
InChIKeyLERZSPGSFPVYNW-UHFFFAOYSA-N
XLogP11.42
TPSA123.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.44
LogP ≤ 511.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide?
The IUPAC name of N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide (CID 159328751) is N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide.
What is the SMILES notation for N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide?
The canonical SMILES for N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide is CC(C)(C)NC1CCN(c2cc(NC(=O)c3ccc(Cl)cc3)nc3ccccc23)CC1.CC(C)(C)NC1CCNCC1.O=C(Nc1cc(Cl)c2ccccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide?
The InChIKey is LERZSPGSFPVYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O.C16H10Cl2N2O.C9H20N2/c1-25(2,3)29-19-12-14-30(15-13-19)22-16-23(27-21-7-5-4-6-20(21)22)28-24(31)17-8-10-18(26)11-9-17;17-11-7-5-10(6-8-11)16(21)20-15-9-13(18)12-3-1-2-4-14(12)19-15;1-9(2,3)11-8-4-6-10-7-5-8/h4-11,16,19,29H,12-15H2,1-3H3,(H,27,28,31);1-9H,(H,19,20,21);8,10-11H,4-7H2,1-3H3.
What are the key properties of N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide?
N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide has a molecular weight of 910.44 g/mol, XLogP of 11.42, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide is sourced from PubChem (CID 159328751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).