1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine

C22H37N3O — CID 172857070

IUPAC1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine
SMILESCC1=CC(N)(C2CCN(C3CCC(OCC4CC4)CC3)CC2)C(N)C=C1
InChIInChI=1S/C22H37N3O/c1-16-2-9-21(23)22(24,14-16)18-10-12-25(13-11-18)19-5-7-20(8-6-19)26-15-17-3-4-17/h2,9,14,17-21H,3-8,10-13,15,23-24H2,1H3
InChIKeyYVTBJOBAYWSCSC-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.98
Rot. Bonds5

About 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine

1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 172857070) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine
PubChem CID172857070
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Name1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine
SMILESCC1=CC(N)(C2CCN(C3CCC(OCC4CC4)CC3)CC2)C(N)C=C1
InChIInChI=1S/C22H37N3O/c1-16-2-9-21(23)22(24,14-16)18-10-12-25(13-11-18)19-5-7-20(8-6-19)26-15-17-3-4-17/h2,9,14,17-21H,3-8,10-13,15,23-24H2,1H3
InChIKeyYVTBJOBAYWSCSC-UHFFFAOYSA-N
XLogP2.98
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-Ethoxycyclohexyl)piperidin-4-yl]-5-fluorocyclohexa-3,5-diene-1,2-diamine
CID 172760850
1-[1-(4-Ethoxycyclohexyl)piperidin-4-yl]-5-methoxycyclohexa-3,5-diene-1,2-diamine
CID 172713603

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine (CID 172857070) is 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine is CC1=CC(N)(C2CCN(C3CCC(OCC4CC4)CC3)CC2)C(N)C=C1.
What is the InChIKey of 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is YVTBJOBAYWSCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O/c1-16-2-9-21(23)22(24,14-16)18-10-12-25(13-11-18)19-5-7-20(8-6-19)26-15-17-3-4-17/h2,9,14,17-21H,3-8,10-13,15,23-24H2,1H3.
What are the key properties of 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine?
1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine has a molecular weight of 359.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(cyclopropylmethoxy)cyclohexyl]piperidin-4-yl]-5-methylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 172857070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).