2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide

C23H31ClN6O2 — CID 167919861

IUPAC2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)NC2CCN(c3ccccn3)C2)ccc1Cl
InChIInChI=1S/C23H31ClN6O2/c1-3-29(4-2)14-12-26-22(31)19-15-17(8-9-20(19)24)27-23(32)28-18-10-13-30(16-18)21-7-5-6-11-25-21/h5-9,11,15,18H,3-4,10,12-14,16H2,1-2H3,(H,26,31)(H2,27,28,32)
InChIKeyCHWUJSINZPVSSA-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.21
Rot. Bonds9

About 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide

2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide (PubChem CID 167919861) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide
PubChem CID167919861
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)NC2CCN(c3ccccn3)C2)ccc1Cl
InChIInChI=1S/C23H31ClN6O2/c1-3-29(4-2)14-12-26-22(31)19-15-17(8-9-20(19)24)27-23(32)28-18-10-13-30(16-18)21-7-5-6-11-25-21/h5-9,11,15,18H,3-4,10,12-14,16H2,1-2H3,(H,26,31)(H2,27,28,32)
InChIKeyCHWUJSINZPVSSA-UHFFFAOYSA-N
XLogP3.21
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide?
The IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide (CID 167919861) is 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide?
The canonical SMILES for 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide is CCN(CC)CCNC(=O)c1cc(NC(=O)NC2CCN(c3ccccn3)C2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide?
The InChIKey is CHWUJSINZPVSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O2/c1-3-29(4-2)14-12-26-22(31)19-15-17(8-9-20(19)24)27-23(32)28-18-10-13-30(16-18)21-7-5-6-11-25-21/h5-9,11,15,18H,3-4,10,12-14,16H2,1-2H3,(H,26,31)(H2,27,28,32).
What are the key properties of 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide?
2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide has a molecular weight of 458.99 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(diethylamino)ethyl]-5-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]benzamide is sourced from PubChem (CID 167919861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).