N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine

C27H38N4 — CID 126748482

About N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine

N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine (PubChem CID 126748482) has the molecular formula C27H38N4 and a molecular weight of 418.63 g/mol. Its IUPAC name is N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine.

Molecular Properties

• Compound Name: N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine
• PubChem CID: 126748482
• Molecular Formula: C27H38N4
• Molecular Weight: 418.63 g/mol
• Exact Mass: 418.31
• IUPAC Name: N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine
• SMILES: C=C(CC1(CN2CC3=C(C=C(CC)C=CC3)C2=C)NC(=C)NC1=C)NC1CCCCC1
• InChI: InChI=1S/C27H38N4/c1-6-23-11-10-12-24-17-31(20(3)26(24)15-23)18-27(21(4)29-22(5)30-27)16-19(2)28-25-13-8-7-9-14-25/h10-11,15,25,28-30H,2-9,12-14,16-18H2,1H3
• InChIKey: NKHCLFYGAVTIOU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 39.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine?

The IUPAC name of N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine (CID 126748482) is N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine.

What is the SMILES notation for N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine?

The canonical SMILES for N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine is C=C(CC1(CN2CC3=C(C=C(CC)C=CC3)C2=C)NC(=C)NC1=C)NC1CCCCC1.

What is the InChIKey of N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine?

The InChIKey is NKHCLFYGAVTIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4/c1-6-23-11-10-12-24-17-31(20(3)26(24)15-23)18-27(21(4)29-22(5)30-27)16-19(2)28-25-13-8-7-9-14-25/h10-11,15,25,28-30H,2-9,12-14,16-18H2,1H3.

What are the key properties of N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine?

N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine has a molecular weight of 418.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(5-ethyl-3-methylidene-1,8-dihydrocyclohepta[c]pyrrol-2-yl)methyl]-2,5-dimethylideneimidazolidin-4-yl]prop-1-en-2-yl]cyclohexanamine is sourced from PubChem (CID 126748482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).