(2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine

C21H36N4 — CID 143375391

IUPAC(2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine
SMILESC=C/C(=C\N=C)CNCCN1CC=C(C(/C=C\CC)=C/C)CC1.CN
InChIInChI=1S/C20H31N3.CH5N/c1-5-8-9-19(7-3)20-10-13-23(14-11-20)15-12-22-17-18(6-2)16-21-4;1-2/h6-10,16,22H,2,4-5,11-15,17H2,1,3H3;2H2,1H3/b9-8-,18-16+,19-7+;
InChIKeyHQSLUJINUKMOGO-KBUZZWOSSA-N
MW344.55 g/mol
LogP3.47
Rot. Bonds10

About (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine

(2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine (PubChem CID 143375391) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine.

Molecular Properties

Compound Name(2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine
PubChem CID143375391
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name(2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine
SMILESC=C/C(=C\N=C)CNCCN1CC=C(C(/C=C\CC)=C/C)CC1.CN
InChIInChI=1S/C20H31N3.CH5N/c1-5-8-9-19(7-3)20-10-13-23(14-11-20)15-12-22-17-18(6-2)16-21-4;1-2/h6-10,16,22H,2,4-5,11-15,17H2,1,3H3;2H2,1H3/b9-8-,18-16+,19-7+;
InChIKeyHQSLUJINUKMOGO-KBUZZWOSSA-N
XLogP3.47
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine with MolForge

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Launch Full Analysis

Related Compounds

N-(cyclohexa-1,3-dien-1-ylmethyl)-N'-methyl-N'-propylethane-1,2-diamine
CID 123889869
1-N-[3-[(Z)-but-2-en-2-yl]-1,2,5-trimethyl-2H-pyridin-4-yl]hexane-1,2-diamine
CID 129132328
(1Z,3Z)-3-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-ethenyl-N'-methyl-N'-[2-(methylamino)ethyl]-1-(methylideneamino)-N-propan-2-ylhexa-1,3-diene-1,6-diamine
CID 134525423
3-[(1,4-dimethyl-3-propyl-2H-pyridin-6-yl)methyliminomethyl]-N,2-dimethyl-1,4-dihydropyridin-4-amine
CID 137247967
N'-(cyclohexa-1,3-dien-1-ylmethyl)-N,N'-dimethylethane-1,2-diamine
CID 141086248
[(1Z,3Z)-3-(2-aminoethyl)penta-1,3-dienyl]-propylazanium;ethane;1,1,4-trimethylpiperazine-1,4-diium
CID 141949310
ethane;N-ethyl-1-methyl-4-[(3Z)-penta-1,3-dien-2-yl]-3,6-dihydro-2H-pyridin-5-amine;propane
CID 142112970
ethane;(Z,3E)-3-ethylidene-N'-[[4-[[[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]but-1-ene-1,4-diamine
CID 143259752
N-(cyclohexa-1,3-dien-1-ylmethyl)-N',N'-dipropylbutane-1,4-diamine
CID 143415698
(1Z,3Z)-N,N-dimethyl-3-(2-piperazin-1-ylethyl)penta-1,3-dien-1-amine;ethanamine;ethane;N-ethenylethanimine
CID 143703240
N-[(1Z,3Z)-3-(2-piperazin-1-ylethyl)penta-1,3-dienyl]methanimine
CID 144105631
6-(methylideneamino)-N-(4-methylpent-4-enyl)cyclohexa-2,4-dien-1-amine
CID 146264934

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine?
The IUPAC name of (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine (CID 143375391) is (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine.
What is the SMILES notation for (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine?
The canonical SMILES for (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine is C=C/C(=C\N=C)CNCCN1CC=C(C(/C=C\CC)=C/C)CC1.CN.
What is the InChIKey of (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine?
The InChIKey is HQSLUJINUKMOGO-KBUZZWOSSA-N. The full InChI is InChI=1S/C20H31N3.CH5N/c1-5-8-9-19(7-3)20-10-13-23(14-11-20)15-12-22-17-18(6-2)16-21-4;1-2/h6-10,16,22H,2,4-5,11-15,17H2,1,3H3;2H2,1H3/b9-8-,18-16+,19-7+;.
What are the key properties of (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine?
(2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine has a molecular weight of 344.55 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[(methylideneamino)methylidene]but-3-en-1-amine;methanamine is sourced from PubChem (CID 143375391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).