N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide

C27H32N4O — CID 118057665

IUPACN-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H32N4O/c1-17-9-18(2)12-21(11-17)24-15-29-16-25(26(24)31-7-5-23(28)6-8-31)30-27(32)22-13-19(3)10-20(4)14-22/h9-16,23H,5-8,28H2,1-4H3,(H,30,32)
InChIKeyKIXRDOLMJGXBHH-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.16
Rot. Bonds4

About N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide

N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide (PubChem CID 118057665) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide
PubChem CID118057665
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC NameN-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C27H32N4O/c1-17-9-18(2)12-21(11-17)24-15-29-16-25(26(24)31-7-5-23(28)6-8-31)30-27(32)22-13-19(3)10-20(4)14-22/h9-16,23H,5-8,28H2,1-4H3,(H,30,32)
InChIKeyKIXRDOLMJGXBHH-UHFFFAOYSA-N
XLogP5.16
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide (CID 118057665) is N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1.
What is the InChIKey of N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide?
The InChIKey is KIXRDOLMJGXBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-17-9-18(2)12-21(11-17)24-15-29-16-25(26(24)31-7-5-23(28)6-8-31)30-27(32)22-13-19(3)10-20(4)14-22/h9-16,23H,5-8,28H2,1-4H3,(H,30,32).
What are the key properties of N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide?
N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide has a molecular weight of 428.58 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 118057665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).