1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride

C22H32ClN3O2 — CID 69188532

IUPAC1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(N)=O)CC1.Cl
InChIInChI=1S/C22H31N3O2.ClH/c1-24-19-8-10-20(11-9-19)25-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,27-2)21(23)26;/h3-7,12-14,18-20,24-25H,8-11,15H2,1-2H3,(H2,23,26);1H
InChIKeyAINDRNFDAVWENF-UHFFFAOYSA-N
MW405.97 g/mol
LogP2.67
Rot. Bonds7

About 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride

1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride (PubChem CID 69188532) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride
PubChem CID69188532
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC Name1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(N)=O)CC1.Cl
InChIInChI=1S/C22H31N3O2.ClH/c1-24-19-8-10-20(11-9-19)25-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,27-2)21(23)26;/h3-7,12-14,18-20,24-25H,8-11,15H2,1-2H3,(H2,23,26);1H
InChIKeyAINDRNFDAVWENF-UHFFFAOYSA-N
XLogP2.67
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride?
The IUPAC name of 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride (CID 69188532) is 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride?
The canonical SMILES for 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(N)=O)CC1.Cl.
What is the InChIKey of 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride?
The InChIKey is AINDRNFDAVWENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.ClH/c1-24-19-8-10-20(11-9-19)25-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,27-2)21(23)26;/h3-7,12-14,18-20,24-25H,8-11,15H2,1-2H3,(H2,23,26);1H.
What are the key properties of 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride?
1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carboxamide;hydrochloride is sourced from PubChem (CID 69188532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).