3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide

C21H34ClN5O — CID 134505692

IUPAC3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide
SMILESCCN1CCN(CC2(NC(=O)c3ncccc3Cl)CCN(C(C)C)CC2)CC1
InChIInChI=1S/C21H34ClN5O/c1-4-25-12-14-26(15-13-25)16-21(7-10-27(11-8-21)17(2)3)24-20(28)19-18(22)6-5-9-23-19/h5-6,9,17H,4,7-8,10-16H2,1-3H3,(H,24,28)
InChIKeyKSKNRHCRQRNRLI-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.35
Rot. Bonds6

About 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide

3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide (PubChem CID 134505692) has the molecular formula C21H34ClN5O and a molecular weight of 407.99 g/mol. Its IUPAC name is 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide
PubChem CID134505692
Molecular FormulaC21H34ClN5O
Molecular Weight407.99 g/mol
Exact Mass407.25
IUPAC Name3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide
SMILESCCN1CCN(CC2(NC(=O)c3ncccc3Cl)CCN(C(C)C)CC2)CC1
InChIInChI=1S/C21H34ClN5O/c1-4-25-12-14-26(15-13-25)16-21(7-10-27(11-8-21)17(2)3)24-20(28)19-18(22)6-5-9-23-19/h5-6,9,17H,4,7-8,10-16H2,1-3H3,(H,24,28)
InChIKeyKSKNRHCRQRNRLI-UHFFFAOYSA-N
XLogP2.35
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide (CID 134505692) is 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide is CCN1CCN(CC2(NC(=O)c3ncccc3Cl)CCN(C(C)C)CC2)CC1.
What is the InChIKey of 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is KSKNRHCRQRNRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O/c1-4-25-12-14-26(15-13-25)16-21(7-10-27(11-8-21)17(2)3)24-20(28)19-18(22)6-5-9-23-19/h5-6,9,17H,4,7-8,10-16H2,1-3H3,(H,24,28).
What are the key properties of 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide?
3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 407.99 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134505692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).