N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide

C17H24N2O2 — CID 177358875

IUPACN-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide
SMILESC=CC(=O)NC1CCC(C(=O)N/C(C=C)=C/C(=C)C)CC1
InChIInChI=1S/C17H24N2O2/c1-5-14(11-12(3)4)19-17(21)13-7-9-15(10-8-13)18-16(20)6-2/h5-6,11,13,15H,1-3,7-10H2,4H3,(H,18,20)(H,19,21)/b14-11+
InChIKeyNPJRDNLODULWSM-SDNWHVSQSA-N
MW288.39 g/mol
LogP2.61
Rot. Bonds6

About N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide

N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide (PubChem CID 177358875) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide
PubChem CID177358875
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide
SMILESC=CC(=O)NC1CCC(C(=O)N/C(C=C)=C/C(=C)C)CC1
InChIInChI=1S/C17H24N2O2/c1-5-14(11-12(3)4)19-17(21)13-7-9-15(10-8-13)18-16(20)6-2/h5-6,11,13,15H,1-3,7-10H2,4H3,(H,18,20)(H,19,21)/b14-11+
InChIKeyNPJRDNLODULWSM-SDNWHVSQSA-N
XLogP2.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[[3-[ethyl(methyl)amino]benzene-5-id-1-yl]amino]cyclohexane-1-carboxamide;yttrium
CID 59242511
4-amino-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
CID 70974460
methyl (3Z,5E)-5-[[(4-aminocyclohexanecarbonyl)amino]methyl]-2-methylidenehepta-3,5-dienoate
CID 88880594
(2E,4E)-N-cyclohexyl-5-[3-(3-oxopropyl)piperidin-1-yl]-2-prop-1-en-2-ylhepta-2,4,6-trienamide
CID 89049855
4-amino-N-[(3Z,5E)-5-nitrosoocta-3,5,7-trienyl]cyclohexane-1-carboxamide
CID 89073701
4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
CID 89073764
4-amino-N-[(3Z,5Z)-5-ethylidenenona-1,3-dien-2-yl]cyclohexane-1-carboxamide
CID 89073783
N-[(Z,4Z)-2-amino-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]-4-(hydroxyamino)cyclohexane-1-carboxamide
CID 89073859
4-amino-N-[(3E,5E)-6-methyldeca-1,3,5-trien-3-yl]cyclohexane-1-carboxamide
CID 89153819
4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide
CID 89154090
N-[(5E)-6-aminohepta-1,5-dien-3-yl]cyclohexanecarboxamide
CID 89209492
4-amino-N-[(3E)-5-cyclopentylidenepenta-1,3-dien-3-yl]cyclohexane-1-carboxamide
CID 89214827

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide (CID 177358875) is N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide is C=CC(=O)NC1CCC(C(=O)N/C(C=C)=C/C(=C)C)CC1.
What is the InChIKey of N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide?
The InChIKey is NPJRDNLODULWSM-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-14(11-12(3)4)19-17(21)13-7-9-15(10-8-13)18-16(20)6-2/h5-6,11,13,15H,1-3,7-10H2,4H3,(H,18,20)(H,19,21)/b14-11+.
What are the key properties of N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide?
N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-methylhexa-1,3,5-trien-3-yl]-4-(prop-2-enoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 177358875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).