3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine

C22H36N2 — CID 166847234

IUPAC3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine
SMILESCC/N=C(/C=C\C(C)[C@H]1CC=C(C)C=C1C)C1C[C@@]1(C)CCCN
InChIInChI=1S/C22H36N2/c1-6-24-21(20-15-22(20,5)12-7-13-23)11-9-17(3)19-10-8-16(2)14-18(19)4/h8-9,11,14,17,19-20H,6-7,10,12-13,15,23H2,1-5H3/b11-9-,24-21-/t17?,19-,20?,22-/m1/s1
InChIKeyUZWDWEAWTNSSHU-QHPGBDATSA-N
MW328.54 g/mol
LogP5.32
Rot. Bonds8

About 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine

3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine (PubChem CID 166847234) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine.

Molecular Properties

Compound Name3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine
PubChem CID166847234
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine
SMILESCC/N=C(/C=C\C(C)[C@H]1CC=C(C)C=C1C)C1C[C@@]1(C)CCCN
InChIInChI=1S/C22H36N2/c1-6-24-21(20-15-22(20,5)12-7-13-23)11-9-17(3)19-10-8-16(2)14-18(19)4/h8-9,11,14,17,19-20H,6-7,10,12-13,15,23H2,1-5H3/b11-9-,24-21-/t17?,19-,20?,22-/m1/s1
InChIKeyUZWDWEAWTNSSHU-QHPGBDATSA-N
XLogP5.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine?
The IUPAC name of 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine (CID 166847234) is 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine.
What is the SMILES notation for 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine?
The canonical SMILES for 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine is CC/N=C(/C=C\C(C)[C@H]1CC=C(C)C=C1C)C1C[C@@]1(C)CCCN.
What is the InChIKey of 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine?
The InChIKey is UZWDWEAWTNSSHU-QHPGBDATSA-N. The full InChI is InChI=1S/C22H36N2/c1-6-24-21(20-15-22(20,5)12-7-13-23)11-9-17(3)19-10-8-16(2)14-18(19)4/h8-9,11,14,17,19-20H,6-7,10,12-13,15,23H2,1-5H3/b11-9-,24-21-/t17?,19-,20?,22-/m1/s1.
What are the key properties of 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine?
3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine has a molecular weight of 328.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-[C-[(Z)-3-[(1R)-2,4-dimethylcyclohexa-2,4-dien-1-yl]but-1-enyl]-N-ethylcarbonimidoyl]-1-methylcyclopropyl]propan-1-amine is sourced from PubChem (CID 166847234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).