2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine

C26H48N4 — CID 163803429

IUPAC2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine
SMILESCCCC(C)C1CC1C=C(CC(C)NC(CC)CCC1C=CC(C)CC1)N=C(N)N
InChIInChI=1S/C26H48N4/c1-6-8-19(4)25-17-22(25)16-24(30-26(27)28)15-20(5)29-23(7-2)14-13-21-11-9-18(3)10-12-21/h9,11,16,18-23,25,29H,6-8,10,12-15,17H2,1-5H3,(H4,27,28,30)
InChIKeyNGYCXFTUHKDUPX-UHFFFAOYSA-N
MW416.70 g/mol
LogP5.75
Rot. Bonds13

About 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine

2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine (PubChem CID 163803429) has the molecular formula C26H48N4 and a molecular weight of 416.70 g/mol. Its IUPAC name is 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine
PubChem CID163803429
Molecular FormulaC26H48N4
Molecular Weight416.70 g/mol
Exact Mass416.39
IUPAC Name2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine
SMILESCCCC(C)C1CC1C=C(CC(C)NC(CC)CCC1C=CC(C)CC1)N=C(N)N
InChIInChI=1S/C26H48N4/c1-6-8-19(4)25-17-22(25)16-24(30-26(27)28)15-20(5)29-23(7-2)14-13-21-11-9-18(3)10-12-21/h9,11,16,18-23,25,29H,6-8,10,12-15,17H2,1-5H3,(H4,27,28,30)
InChIKeyNGYCXFTUHKDUPX-UHFFFAOYSA-N
XLogP5.75
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.70
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-[3-methyl-1-(2-methylcyclopropyl)pentyl]-6-propan-2-yl-1,6-dihydropyrimidin-3-ium
CID 91060564
Diaminomethylidene-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]azanium
CID 163803428
N-[5-(aminomethyl)-4-methyl-3-[(2S)-2-methylbutyl]cyclopenten-1-yl]cyclohex-2-en-1-amine
CID 173782872

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine?
The IUPAC name of 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine (CID 163803429) is 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine.
What is the SMILES notation for 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine?
The canonical SMILES for 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine is CCCC(C)C1CC1C=C(CC(C)NC(CC)CCC1C=CC(C)CC1)N=C(N)N.
What is the InChIKey of 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine?
The InChIKey is NGYCXFTUHKDUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4/c1-6-8-19(4)25-17-22(25)16-24(30-26(27)28)15-20(5)29-23(7-2)14-13-21-11-9-18(3)10-12-21/h9,11,16,18-23,25,29H,6-8,10,12-15,17H2,1-5H3,(H4,27,28,30).
What are the key properties of 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine?
2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine has a molecular weight of 416.70 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylcyclohex-2-en-1-yl)pentan-3-ylamino]-1-(2-pentan-2-ylcyclopropyl)pent-1-en-2-yl]guanidine is sourced from PubChem (CID 163803429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).