2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride

C22H30ClN3O — CID 69164780

IUPAC2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride
SMILESCNC1CCC(NCC2(C#N)CC(c3ccccc3)=CC=C2OC)CC1.Cl
InChIInChI=1S/C22H29N3O.ClH/c1-24-19-9-11-20(12-10-19)25-16-22(15-23)14-18(8-13-21(22)26-2)17-6-4-3-5-7-17;/h3-8,13,19-20,24-25H,9-12,14,16H2,1-2H3;1H
InChIKeyQQQRXJFLDOCTAH-UHFFFAOYSA-N
MW387.95 g/mol
LogP4.06
Rot. Bonds6

About 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride

2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride (PubChem CID 69164780) has the molecular formula C22H30ClN3O and a molecular weight of 387.95 g/mol. Its IUPAC name is 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride
PubChem CID69164780
Molecular FormulaC22H30ClN3O
Molecular Weight387.95 g/mol
Exact Mass387.21
IUPAC Name2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride
SMILESCNC1CCC(NCC2(C#N)CC(c3ccccc3)=CC=C2OC)CC1.Cl
InChIInChI=1S/C22H29N3O.ClH/c1-24-19-9-11-20(12-10-19)25-16-22(15-23)14-18(8-13-21(22)26-2)17-6-4-3-5-7-17;/h3-8,13,19-20,24-25H,9-12,14,16H2,1-2H3;1H
InChIKeyQQQRXJFLDOCTAH-UHFFFAOYSA-N
XLogP4.06
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.95
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride?
The IUPAC name of 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride (CID 69164780) is 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride.
What is the SMILES notation for 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride?
The canonical SMILES for 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride is CNC1CCC(NCC2(C#N)CC(c3ccccc3)=CC=C2OC)CC1.Cl.
What is the InChIKey of 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride?
The InChIKey is QQQRXJFLDOCTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.ClH/c1-24-19-9-11-20(12-10-19)25-16-22(15-23)14-18(8-13-21(22)26-2)17-6-4-3-5-7-17;/h3-8,13,19-20,24-25H,9-12,14,16H2,1-2H3;1H.
What are the key properties of 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride?
2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride has a molecular weight of 387.95 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[[[4-(methylamino)cyclohexyl]amino]methyl]-5-phenylcyclohexa-2,4-diene-1-carbonitrile;hydrochloride is sourced from PubChem (CID 69164780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).