1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one

C26H31Cl2N3O — CID 66741877

IUPAC1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one
SMILESO=C(CN1CCN(CC2CCCCC2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIInChI=1S/C26H31Cl2N3O/c27-20-6-8-25-23(14-20)24-15-21(28)7-9-26(24)31(25)18-22(32)17-30-12-10-29(11-13-30)16-19-4-2-1-3-5-19/h6-9,14-15,19H,1-5,10-13,16-18H2
InChIKeyBJMNJFTYIMGEOD-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.87
Rot. Bonds6

About 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one

1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one (PubChem CID 66741877) has the molecular formula C26H31Cl2N3O and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one
PubChem CID66741877
Molecular FormulaC26H31Cl2N3O
Molecular Weight472.46 g/mol
Exact Mass471.18
IUPAC Name1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one
SMILESO=C(CN1CCN(CC2CCCCC2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIInChI=1S/C26H31Cl2N3O/c27-20-6-8-25-23(14-20)24-15-21(28)7-9-26(24)31(25)18-22(32)17-30-12-10-29(11-13-30)16-19-4-2-1-3-5-19/h6-9,14-15,19H,1-5,10-13,16-18H2
InChIKeyBJMNJFTYIMGEOD-UHFFFAOYSA-N
XLogP5.87
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one?
The IUPAC name of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one (CID 66741877) is 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one.
What is the SMILES notation for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one?
The canonical SMILES for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one is O=C(CN1CCN(CC2CCCCC2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21.
What is the InChIKey of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one?
The InChIKey is BJMNJFTYIMGEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O/c27-20-6-8-25-23(14-20)24-15-21(28)7-9-26(24)31(25)18-22(32)17-30-12-10-29(11-13-30)16-19-4-2-1-3-5-19/h6-9,14-15,19H,1-5,10-13,16-18H2.
What are the key properties of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one?
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one has a molecular weight of 472.46 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-one is sourced from PubChem (CID 66741877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).