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

C21H33N3O2 — CID 143307505

IUPACN-[(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
SMILESC=C/C(=C\C=C(/C)NC=O)OC1=C(C)C=C(N)CC=C1C.CNC(C)C
InChIInChI=1S/C17H22N2O2.C4H11N/c1-5-16(9-7-14(4)19-11-20)21-17-12(2)6-8-15(18)10-13(17)3;1-4(2)5-3/h5-7,9-11H,1,8,18H2,2-4H3,(H,19,20);4-5H,1-3H3/b14-7+,16-9+;
InChIKeyHQBDYRBEKMQHSV-DIFKECQVSA-N
MW359.51 g/mol
LogP3.80
Rot. Bonds7

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-methylpropan-2-amine

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 (PubChem CID 143307505) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 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;N-methylpropan-2-amine.

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;N-methylpropan-2-amine
PubChem CID143307505
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[(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
SMILESC=C/C(=C\C=C(/C)NC=O)OC1=C(C)C=C(N)CC=C1C.CNC(C)C
InChIInChI=1S/C17H22N2O2.C4H11N/c1-5-16(9-7-14(4)19-11-20)21-17-12(2)6-8-15(18)10-13(17)3;1-4(2)5-3/h5-7,9-11H,1,8,18H2,2-4H3,(H,19,20);4-5H,1-3H3/b14-7+,16-9+;
InChIKeyHQBDYRBEKMQHSV-DIFKECQVSA-N
XLogP3.80
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 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 with MolForge

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Related Compounds

N-formylprop-2-enamide;bis(propan-2-one)
CID 22614021
N-[(2E,4E)-5-cyanohepta-2,4,6-trien-2-yl]formamide
CID 163488499
N-formylprop-2-enamide;N-methylformamide
CID 159760738
N-[(2E,4E)-5-(2H-pyridin-1-yl)hepta-2,4,6-trien-2-yl]formamide
CID 143241309
1-amino-2-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]oxy-4-hydroxyanthracene-9,10-dione
CID 167143627
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021
ethyl N-[2-(prop-2-enoylamino)ethenyl]carbamate
CID 54134770
(3E,5E)-6-(3-acetylanilino)-1-(2,3-dimethylcyclopenta-1,3-dien-1-yl)-3-ethenyl-2-methylhepta-3,5-dien-1-one;ethane;molecular hydrogen
CID 144654647
N-[(1R)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 81374722
phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid
CID 175166884
ethyl (Z)-3-(prop-2-enoylamino)prop-2-enoate
CID 71619731
2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylaniline
CID 142908108

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;N-methylpropan-2-amine?
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;N-methylpropan-2-amine (CID 143307505) is 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.
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;N-methylpropan-2-amine?
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;N-methylpropan-2-amine is C=C/C(=C\C=C(/C)NC=O)OC1=C(C)C=C(N)CC=C1C.CNC(C)C.
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;N-methylpropan-2-amine?
The InChIKey is HQBDYRBEKMQHSV-DIFKECQVSA-N. The full InChI is InChI=1S/C17H22N2O2.C4H11N/c1-5-16(9-7-14(4)19-11-20)21-17-12(2)6-8-15(18)10-13(17)3;1-4(2)5-3/h5-7,9-11H,1,8,18H2,2-4H3,(H,19,20);4-5H,1-3H3/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-methylpropan-2-amine?
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 has a molecular weight of 359.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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;N-methylpropan-2-amine is sourced from PubChem (CID 143307505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).