N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide

C21H28N4O — CID 72894497

IUPACN-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide
SMILESCc1cnccc1NCCNC(=O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H28N4O/c1-17-15-22-10-9-20(17)23-11-12-24-21(26)19-7-5-18(6-8-19)16-25-13-3-2-4-14-25/h5-10,15H,2-4,11-14,16H2,1H3,(H,22,23)(H,24,26)
InChIKeyQCVQDBKZWBTYQP-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.22
Rot. Bonds7

About N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide

N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 72894497) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide
PubChem CID72894497
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide
SMILESCc1cnccc1NCCNC(=O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H28N4O/c1-17-15-22-10-9-20(17)23-11-12-24-21(26)19-7-5-18(6-8-19)16-25-13-3-2-4-14-25/h5-10,15H,2-4,11-14,16H2,1H3,(H,22,23)(H,24,26)
InChIKeyQCVQDBKZWBTYQP-UHFFFAOYSA-N
XLogP3.22
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide (CID 72894497) is N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide is Cc1cnccc1NCCNC(=O)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide?
The InChIKey is QCVQDBKZWBTYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-17-15-22-10-9-20(17)23-11-12-24-21(26)19-7-5-18(6-8-19)16-25-13-3-2-4-14-25/h5-10,15H,2-4,11-14,16H2,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide?
N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 352.48 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 72894497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).