N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide

C19H28N2O — CID 89214939

IUPACN-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide
SMILESC=C/C=C(/NC(=O)C1C=CC(NC)CC1)C(C)=C1CCCC1
InChIInChI=1S/C19H28N2O/c1-4-7-18(14(2)15-8-5-6-9-15)21-19(22)16-10-12-17(20-3)13-11-16/h4,7,10,12,16-17,20H,1,5-6,8-9,11,13H2,2-3H3,(H,21,22)/b18-7+
InChIKeySTJRXTRCVXEEBU-CNHKJKLMSA-N
MW300.45 g/mol
LogP3.62
Rot. Bonds5

About N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide

N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide (PubChem CID 89214939) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide
PubChem CID89214939
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC NameN-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide
SMILESC=C/C=C(/NC(=O)C1C=CC(NC)CC1)C(C)=C1CCCC1
InChIInChI=1S/C19H28N2O/c1-4-7-18(14(2)15-8-5-6-9-15)21-19(22)16-10-12-17(20-3)13-11-16/h4,7,10,12,16-17,20H,1,5-6,8-9,11,13H2,2-3H3,(H,21,22)/b18-7+
InChIKeySTJRXTRCVXEEBU-CNHKJKLMSA-N
XLogP3.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide?
The IUPAC name of N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide (CID 89214939) is N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide?
The canonical SMILES for N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide is C=C/C=C(/NC(=O)C1C=CC(NC)CC1)C(C)=C1CCCC1.
What is the InChIKey of N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide?
The InChIKey is STJRXTRCVXEEBU-CNHKJKLMSA-N. The full InChI is InChI=1S/C19H28N2O/c1-4-7-18(14(2)15-8-5-6-9-15)21-19(22)16-10-12-17(20-3)13-11-16/h4,7,10,12,16-17,20H,1,5-6,8-9,11,13H2,2-3H3,(H,21,22)/b18-7+.
What are the key properties of N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide?
N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide has a molecular weight of 300.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-cyclopentylidenehexa-3,5-dien-3-yl]-4-(methylamino)cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 89214939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).