[(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

C21H30ClN3O2 — CID 44600841

IUPAC[(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)ccc1Cl
InChIInChI=1S/C21H30ClN3O2/c1-15-12-17(6-7-19(15)22)27-18-13-20(23-14-18)21(26)25-9-3-8-24(10-11-25)16-4-2-5-16/h6-7,12,16,18,20,23H,2-5,8-11,13-14H2,1H3/t18-,20+/m0/s1
InChIKeyZMQPHPIWFPHKFO-AZUAARDMSA-N
MW391.94 g/mol
LogP2.84
Rot. Bonds4

About [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

[(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (PubChem CID 44600841) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
PubChem CID44600841
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name[(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)ccc1Cl
InChIInChI=1S/C21H30ClN3O2/c1-15-12-17(6-7-19(15)22)27-18-13-20(23-14-18)21(26)25-9-3-8-24(10-11-25)16-4-2-5-16/h6-7,12,16,18,20,23H,2-5,8-11,13-14H2,1H3/t18-,20+/m0/s1
InChIKeyZMQPHPIWFPHKFO-AZUAARDMSA-N
XLogP2.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone 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 [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (CID 44600841) is [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is Cc1cc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)ccc1Cl.
What is the InChIKey of [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZMQPHPIWFPHKFO-AZUAARDMSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-15-12-17(6-7-19(15)22)27-18-13-20(23-14-18)21(26)25-9-3-8-24(10-11-25)16-4-2-5-16/h6-7,12,16,18,20,23H,2-5,8-11,13-14H2,1H3/t18-,20+/m0/s1.
What are the key properties of [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
[(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone has a molecular weight of 391.94 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(4-chloro-3-methylphenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 44600841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).