4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride

C27H46ClN3O — CID 23141724

IUPAC4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride
SMILESCOc1cc(N2CCN(CC3CC3)CC2)c(C2CC(C)(C)CC(C)(C)C2)cc1N(C)C.Cl
InChIInChI=1S/C27H45N3O.ClH/c1-26(2)16-21(17-27(3,4)19-26)22-14-24(28(5)6)25(31-7)15-23(22)30-12-10-29(11-13-30)18-20-8-9-20;/h14-15,20-21H,8-13,16-19H2,1-7H3;1H
InChIKeyHINDADZHTBJLPB-UHFFFAOYSA-N
MW464.14 g/mol
LogP6.03
Rot. Bonds6

About 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride

4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride (PubChem CID 23141724) has the molecular formula C27H46ClN3O and a molecular weight of 464.14 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride
PubChem CID23141724
Molecular FormulaC27H46ClN3O
Molecular Weight464.14 g/mol
Exact Mass463.33
IUPAC Name4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride
SMILESCOc1cc(N2CCN(CC3CC3)CC2)c(C2CC(C)(C)CC(C)(C)C2)cc1N(C)C.Cl
InChIInChI=1S/C27H45N3O.ClH/c1-26(2)16-21(17-27(3,4)19-26)22-14-24(28(5)6)25(31-7)15-23(22)30-12-10-29(11-13-30)18-20-8-9-20;/h14-15,20-21H,8-13,16-19H2,1-7H3;1H
InChIKeyHINDADZHTBJLPB-UHFFFAOYSA-N
XLogP6.03
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.14
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride?
The IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride (CID 23141724) is 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride.
What is the SMILES notation for 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride?
The canonical SMILES for 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride is COc1cc(N2CCN(CC3CC3)CC2)c(C2CC(C)(C)CC(C)(C)C2)cc1N(C)C.Cl.
What is the InChIKey of 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride?
The InChIKey is HINDADZHTBJLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O.ClH/c1-26(2)16-21(17-27(3,4)19-26)22-14-24(28(5)6)25(31-7)15-23(22)30-12-10-29(11-13-30)18-20-8-9-20;/h14-15,20-21H,8-13,16-19H2,1-7H3;1H.
What are the key properties of 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride?
4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride has a molecular weight of 464.14 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methoxy-N,N-dimethyl-5-(3,3,5,5-tetramethylcyclohexyl)aniline;hydrochloride is sourced from PubChem (CID 23141724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).