N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide

C13H22N2O — CID 137466839

IUPACN-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide
SMILES[H]/N=C(\C=C\CC=C)[C@H](CC)N(C)C(=O)CC
InChIInChI=1S/C13H22N2O/c1-5-8-9-10-11(14)12(6-2)15(4)13(16)7-3/h5,9-10,12,14H,1,6-8H2,2-4H3/b10-9+,14-11+/t12-/m0/s1
InChIKeyBOLVWWBYXIDLNW-XRNFIJDDSA-N
MW222.33 g/mol
LogP2.79
Rot. Bonds7

About N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide

N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide (PubChem CID 137466839) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide
PubChem CID137466839
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide
SMILES[H]/N=C(\C=C\CC=C)[C@H](CC)N(C)C(=O)CC
InChIInChI=1S/C13H22N2O/c1-5-8-9-10-11(14)12(6-2)15(4)13(16)7-3/h5,9-10,12,14H,1,6-8H2,2-4H3/b10-9+,14-11+/t12-/m0/s1
InChIKeyBOLVWWBYXIDLNW-XRNFIJDDSA-N
XLogP2.79
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-methylimino-N-(2-methyliminohex-5-en-3-yl)hex-3-enamide
CID 123613729
(Z)-2-imino-N-methyl-N-propan-2-ylpent-3-enamide
CID 123921962
N,N-diethyl-2,3-dihydropyridine-6-carboxamide
CID 123947366
N-[(Z)-3-methyliminohept-4-enyl]acetamide
CID 142959972
N-ethyl-N,2-dimethyl-2,3-dihydropyridine-6-carboxamide
CID 143639624
2-amino-N-methyl-N-[(Z)-2-methyliminohex-3-enyl]propanamide
CID 144330488
(Z)-N-ethyl-2,5-diimino-N-propan-2-ylhex-3-enamide
CID 145282443
N-ethyl-2-methyl-2,3-dihydropyridine-6-carboxamide
CID 146229409
(Z)-N-ethyl-3-ethyliminohex-4-enamide;molecular hydrogen
CID 154677655
(Z)-3-methylimino-N-propan-2-ylhept-4-enamide
CID 154677754
2-imino-N,N-dipropylbut-3-enamide
CID 163733264
(Z)-2-methylimino-N-propan-2-ylhex-3-enamide
CID 170709320

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide?
The IUPAC name of N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide (CID 137466839) is N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide?
The canonical SMILES for N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide is [H]/N=C(\C=C\CC=C)[C@H](CC)N(C)C(=O)CC.
What is the InChIKey of N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide?
The InChIKey is BOLVWWBYXIDLNW-XRNFIJDDSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-8-9-10-11(14)12(6-2)15(4)13(16)7-3/h5,9-10,12,14H,1,6-8H2,2-4H3/b10-9+,14-11+/t12-/m0/s1.
What are the key properties of N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide?
N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide has a molecular weight of 222.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide is sourced from PubChem (CID 137466839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).