(2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide

C19H30N2O3 — CID 145136940

IUPAC(2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide
SMILESC=C(/C=C\C=C\C(=O)NC(C)CO)/C=C\CCCCC(=O)N(C)C
InChIInChI=1S/C19H30N2O3/c1-16(11-7-5-6-8-14-19(24)21(3)4)12-9-10-13-18(23)20-17(2)15-22/h7,9-13,17,22H,1,5-6,8,14-15H2,2-4H3,(H,20,23)/b11-7-,12-9-,13-10+
InChIKeyGBBNQQCQBRXMKS-SKWCDMRPSA-N
MW334.46 g/mol
LogP2.36
Rot. Bonds11

About (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide

(2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide (PubChem CID 145136940) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide.

Molecular Properties

Compound Name(2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide
PubChem CID145136940
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide
SMILESC=C(/C=C\C=C\C(=O)NC(C)CO)/C=C\CCCCC(=O)N(C)C
InChIInChI=1S/C19H30N2O3/c1-16(11-7-5-6-8-14-19(24)21(3)4)12-9-10-13-18(23)20-17(2)15-22/h7,9-13,17,22H,1,5-6,8,14-15H2,2-4H3,(H,20,23)/b11-7-,12-9-,13-10+
InChIKeyGBBNQQCQBRXMKS-SKWCDMRPSA-N
XLogP2.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide?
The IUPAC name of (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide (CID 145136940) is (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide.
What is the SMILES notation for (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide?
The canonical SMILES for (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide is C=C(/C=C\C=C\C(=O)NC(C)CO)/C=C\CCCCC(=O)N(C)C.
What is the InChIKey of (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide?
The InChIKey is GBBNQQCQBRXMKS-SKWCDMRPSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-16(11-7-5-6-8-14-19(24)21(3)4)12-9-10-13-18(23)20-17(2)15-22/h7,9-13,17,22H,1,5-6,8,14-15H2,2-4H3,(H,20,23)/b11-7-,12-9-,13-10+.
What are the key properties of (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide?
(2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide has a molecular weight of 334.46 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,7Z)-N-(1-hydroxypropan-2-yl)-N',N'-dimethyl-6-methylidenetrideca-2,4,7-trienediamide is sourced from PubChem (CID 145136940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).