N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene

C25H38N2O — CID 143040740

IUPACN-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene
SMILESC/C=C/C=C/N(CC1=CCC=C(OC)C=C1)C1=CCNCCC1.C/C=C\CC
InChIInChI=1S/C20H28N2O.C5H10/c1-3-4-5-16-22(19-9-7-14-21-15-13-19)17-18-8-6-10-20(23-2)12-11-18;1-3-5-4-2/h3-5,8,10-13,16,21H,6-7,9,14-15,17H2,1-2H3;3,5H,4H2,1-2H3/b4-3+,16-5+;5-3-
InChIKeyQTTCYQKNGUOMHC-KCNWHGPVSA-N
MW382.59 g/mol
LogP6.03
Rot. Bonds7

About N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene

N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene (PubChem CID 143040740) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene.

Molecular Properties

Compound NameN-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene
PubChem CID143040740
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC NameN-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene
SMILESC/C=C/C=C/N(CC1=CCC=C(OC)C=C1)C1=CCNCCC1.C/C=C\CC
InChIInChI=1S/C20H28N2O.C5H10/c1-3-4-5-16-22(19-9-7-14-21-15-13-19)17-18-8-6-10-20(23-2)12-11-18;1-3-5-4-2/h3-5,8,10-13,16,21H,6-7,9,14-15,17H2,1-2H3;3,5H,4H2,1-2H3/b4-3+,16-5+;5-3-
InChIKeyQTTCYQKNGUOMHC-KCNWHGPVSA-N
XLogP6.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene?
The IUPAC name of N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene (CID 143040740) is N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene.
What is the SMILES notation for N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene?
The canonical SMILES for N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene is C/C=C/C=C/N(CC1=CCC=C(OC)C=C1)C1=CCNCCC1.C/C=C\CC.
What is the InChIKey of N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene?
The InChIKey is QTTCYQKNGUOMHC-KCNWHGPVSA-N. The full InChI is InChI=1S/C20H28N2O.C5H10/c1-3-4-5-16-22(19-9-7-14-21-15-13-19)17-18-8-6-10-20(23-2)12-11-18;1-3-5-4-2/h3-5,8,10-13,16,21H,6-7,9,14-15,17H2,1-2H3;3,5H,4H2,1-2H3/b4-3+,16-5+;5-3-.
What are the key properties of N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene?
N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene has a molecular weight of 382.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-N-[(1E,3E)-penta-1,3-dienyl]-2,3,4,7-tetrahydro-1H-azepin-5-amine;(Z)-pent-2-ene is sourced from PubChem (CID 143040740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).