N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine

C27H46N2 — CID 88900542

IUPACN-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine
SMILESCCCC1C=CC([C@H]2CCCN2C2C=CC(C(C)(C)C)CC2)CC1/N=C(\C)CC
InChIInChI=1S/C27H46N2/c1-7-10-21-12-13-22(19-25(21)28-20(3)8-2)26-11-9-18-29(26)24-16-14-23(15-17-24)27(4,5)6/h12-14,16,21-26H,7-11,15,17-19H2,1-6H3/b28-20+/t21?,22?,23?,24?,25?,26-/m1/s1
InChIKeyVBMJTAMULLLAAK-GFBXIHGYSA-N
MW398.68 g/mol
LogP7.06
Rot. Bonds6

About N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine

N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine (PubChem CID 88900542) has the molecular formula C27H46N2 and a molecular weight of 398.68 g/mol. Its IUPAC name is N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine.

Molecular Properties

Compound NameN-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine
PubChem CID88900542
Molecular FormulaC27H46N2
Molecular Weight398.68 g/mol
Exact Mass398.37
IUPAC NameN-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine
SMILESCCCC1C=CC([C@H]2CCCN2C2C=CC(C(C)(C)C)CC2)CC1/N=C(\C)CC
InChIInChI=1S/C27H46N2/c1-7-10-21-12-13-22(19-25(21)28-20(3)8-2)26-11-9-18-29(26)24-16-14-23(15-17-24)27(4,5)6/h12-14,16,21-26H,7-11,15,17-19H2,1-6H3/b28-20+/t21?,22?,23?,24?,25?,26-/m1/s1
InChIKeyVBMJTAMULLLAAK-GFBXIHGYSA-N
XLogP7.06
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[2-(6-but-2-en-2-ylcyclohexa-2,4-dien-1-yl)-2-pyrrolidin-1-ylethyl]-N,6-dimethyldecan-5-imine
CID 91485256
3-butyl-6-[3-(4-cyclononyl-1,3-dimethyl-5-propylpyrrolidin-2-ylidene)prop-1-enyl]-1,4,5,5-tetramethyl-3,4-dihydro-2H-pyridin-1-ium
CID 123585086
N,2-dimethyl-N-[[4-[(2Z)-1,5,8-trimethyl-5-[(1Z)-3-methylidenepenta-1,4-dienyl]cyclooct-2-en-1-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
CID 134270331
N,N-diethyl-4-[(E)-2-(1,3,3-trimethyl-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl)ethenyl]cyclohexan-1-amine
CID 140419955
[6-Ethyl-2-[1-(5-methylhexan-2-yl)piperidin-4-yl]cyclohex-3-en-1-ylidene]cyanamide
CID 141065261
3-[2-[3-[2-methyl-4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)pentan-2-yl]pyrrolidin-1-yl]ethyl]-1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 154984581
N,2-dimethyl-N-[[4-[(3Z,7Z,10Z)-2,6,9-trimethyl-9-propan-2-yl-6-propyltrideca-3,7,10-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]methyl]prop-2-en-1-amine
CID 155070672
N-[(Z)-2-[C-(3-ethyl-4,4-dimethylcyclohexen-1-yl)-N-methylcarbonimidoyl]but-2-enyl]-N,4,4-trimethylpentan-1-amine
CID 155129926
1-[8-ethyl-1-(4-methylcyclopent-2-en-1-yl)-3,5,8,8a-tetrahydro-2H-indolizin-1-yl]-N,N,2-trimethylbutan-1-amine
CID 143728465
(1R,2R,10Z,16S,23Z,27R)-18-aza-5-azoniapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-5(28),10,14,23-tetraene
CID 177429719

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine?
The IUPAC name of N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine (CID 88900542) is N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine.
What is the SMILES notation for N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine?
The canonical SMILES for N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine is CCCC1C=CC([C@H]2CCCN2C2C=CC(C(C)(C)C)CC2)CC1/N=C(\C)CC.
What is the InChIKey of N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine?
The InChIKey is VBMJTAMULLLAAK-GFBXIHGYSA-N. The full InChI is InChI=1S/C27H46N2/c1-7-10-21-12-13-22(19-25(21)28-20(3)8-2)26-11-9-18-29(26)24-16-14-23(15-17-24)27(4,5)6/h12-14,16,21-26H,7-11,15,17-19H2,1-6H3/b28-20+/t21?,22?,23?,24?,25?,26-/m1/s1.
What are the key properties of N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine?
N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine has a molecular weight of 398.68 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-1-(4-tert-butylcyclohex-2-en-1-yl)pyrrolidin-2-yl]-2-propylcyclohex-3-en-1-yl]butan-2-imine is sourced from PubChem (CID 88900542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).