(3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide

C22H36ClN5O2 — CID 169410460

IUPAC(3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[C@H](N(CC)CC)C2)ccc1Cl
InChIInChI=1S/C22H36ClN5O2/c1-5-26(6-2)14-12-24-21(29)19-15-17(9-10-20(19)23)25-22(30)28-13-11-18(16-28)27(7-3)8-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,30)/t18-/m0/s1
InChIKeyHXBOSXZAYFFVMO-SFHVURJKSA-N
MW438.02 g/mol
LogP3.36
Rot. Bonds10

About (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide

(3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide (PubChem CID 169410460) has the molecular formula C22H36ClN5O2 and a molecular weight of 438.02 g/mol. Its IUPAC name is (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide
PubChem CID169410460
Molecular FormulaC22H36ClN5O2
Molecular Weight438.02 g/mol
Exact Mass437.26
IUPAC Name(3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[C@H](N(CC)CC)C2)ccc1Cl
InChIInChI=1S/C22H36ClN5O2/c1-5-26(6-2)14-12-24-21(29)19-15-17(9-10-20(19)23)25-22(30)28-13-11-18(16-28)27(7-3)8-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,30)/t18-/m0/s1
InChIKeyHXBOSXZAYFFVMO-SFHVURJKSA-N
XLogP3.36
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.02
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide (CID 169410460) is (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide is CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[C@H](N(CC)CC)C2)ccc1Cl.
What is the InChIKey of (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide?
The InChIKey is HXBOSXZAYFFVMO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H36ClN5O2/c1-5-26(6-2)14-12-24-21(29)19-15-17(9-10-20(19)23)25-22(30)28-13-11-18(16-28)27(7-3)8-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,30)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide?
(3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide has a molecular weight of 438.02 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-chloro-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 169410460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).