[3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C23H31ClN4O — CID 118731653

IUPAC[3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCn1cccc1CNc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C23H31ClN4O/c1-26-11-5-6-20(26)17-25-22-8-7-18(16-21(22)24)23(29)28-14-9-19(10-15-28)27-12-3-2-4-13-27/h5-8,11,16,19,25H,2-4,9-10,12-15,17H2,1H3
InChIKeyBQNPEXRPYHWVPQ-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.38
Rot. Bonds5

About [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 118731653) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID118731653
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name[3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCn1cccc1CNc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C23H31ClN4O/c1-26-11-5-6-20(26)17-25-22-8-7-18(16-21(22)24)23(29)28-14-9-19(10-15-28)27-12-3-2-4-13-27/h5-8,11,16,19,25H,2-4,9-10,12-15,17H2,1H3
InChIKeyBQNPEXRPYHWVPQ-UHFFFAOYSA-N
XLogP4.38
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-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 [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 118731653) is [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cn1cccc1CNc1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1Cl.
What is the InChIKey of [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is BQNPEXRPYHWVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-26-11-5-6-20(26)17-25-22-8-7-18(16-21(22)24)23(29)28-14-9-19(10-15-28)27-12-3-2-4-13-27/h5-8,11,16,19,25H,2-4,9-10,12-15,17H2,1H3.
What are the key properties of [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 414.98 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(1-methylpyrrol-2-yl)methylamino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 118731653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).