N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide

C17H22N2O2 — CID 143307506

IUPACN-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(=C\C=C(/C)NC=O)OC1=C(C)C=C(N)CC=C1C
InChIInChI=1S/C17H22N2O2/c1-5-16(9-7-14(4)19-11-20)21-17-12(2)6-8-15(18)10-13(17)3/h5-7,9-11H,1,8,18H2,2-4H3,(H,19,20)/b14-7+,16-9+
InChIKeyXTRXOWIZJUOKIY-APTFWKJFSA-N
MW286.38 g/mol
LogP3.19
Rot. Bonds6

About N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide

N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide (PubChem CID 143307506) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide
PubChem CID143307506
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(=C\C=C(/C)NC=O)OC1=C(C)C=C(N)CC=C1C
InChIInChI=1S/C17H22N2O2/c1-5-16(9-7-14(4)19-11-20)21-17-12(2)6-8-15(18)10-13(17)3/h5-7,9-11H,1,8,18H2,2-4H3,(H,19,20)/b14-7+,16-9+
InChIKeyXTRXOWIZJUOKIY-APTFWKJFSA-N
XLogP3.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide
CID 143007857
N-[(2E,4Z,6E)-5-cyano-4-(2-methoxyethoxy)nona-2,4,6-trien-2-yl]formamide
CID 134475928
N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide;N-methylpropan-2-amine
CID 143307505
N-[(3E,5E)-6-methoxyocta-3,5,7-trien-3-yl]formamide
CID 155071155
N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide
CID 170274732
N-(4-ethoxycyclohepta-1,3,5-trien-1-yl)formamide
CID 142032408
N-(4-methoxycyclohepta-1,3,5-trien-1-yl)formamide
CID 143165803

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide?
The IUPAC name of N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide (CID 143307506) is N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide.
What is the SMILES notation for N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide?
The canonical SMILES for N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide is C=C/C(=C\C=C(/C)NC=O)OC1=C(C)C=C(N)CC=C1C.
What is the InChIKey of N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide?
The InChIKey is XTRXOWIZJUOKIY-APTFWKJFSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-16(9-7-14(4)19-11-20)21-17-12(2)6-8-15(18)10-13(17)3/h5-7,9-11H,1,8,18H2,2-4H3,(H,19,20)/b14-7+,16-9+.
What are the key properties of N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide?
N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide has a molecular weight of 286.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 143307506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).