1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one

C19H28ClN3O2 — CID 7132415

IUPAC1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
SMILESCC(C)CNCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](C)C1
InChIInChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/t15-/m1/s1
InChIKeyYBRZBFHTJAGLOZ-OAHLLOKOSA-N
MW365.91 g/mol
LogP2.65
Rot. Bonds6

About 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one

1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one (PubChem CID 7132415) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
PubChem CID7132415
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
SMILESCC(C)CNCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](C)C1
InChIInChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/t15-/m1/s1
InChIKeyYBRZBFHTJAGLOZ-OAHLLOKOSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one?
The IUPAC name of 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one (CID 7132415) is 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one.
What is the SMILES notation for 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one?
The canonical SMILES for 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one is CC(C)CNCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one?
The InChIKey is YBRZBFHTJAGLOZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one?
1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one has a molecular weight of 365.91 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one is sourced from PubChem (CID 7132415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).