2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine

C21H30FN3 — CID 143346887

IUPAC2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine
SMILESC=CC=CC(C(=C)NCC(=CC/C=C(\C)F)/C=C\C)N(C)/C=C\N=C
InChIInChI=1S/C21H30FN3/c1-7-9-14-21(25(6)16-15-23-5)19(4)24-17-20(11-8-2)13-10-12-18(3)22/h7-9,11-16,21,24H,1,4-5,10,17H2,2-3,6H3/b11-8-,14-9?,16-15-,18-12+,20-13?
InChIKeySUHLVKOFJIKZDU-RZPAFQDZSA-N
MW343.49 g/mol
LogP5.07
Rot. Bonds12

About 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine

2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine (PubChem CID 143346887) has the molecular formula C21H30FN3 and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine.

Molecular Properties

Compound Name2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine
PubChem CID143346887
Molecular FormulaC21H30FN3
Molecular Weight343.49 g/mol
Exact Mass343.24
IUPAC Name2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine
SMILESC=CC=CC(C(=C)NCC(=CC/C=C(\C)F)/C=C\C)N(C)/C=C\N=C
InChIInChI=1S/C21H30FN3/c1-7-9-14-21(25(6)16-15-23-5)19(4)24-17-20(11-8-2)13-10-12-18(3)22/h7-9,11-16,21,24H,1,4-5,10,17H2,2-3,6H3/b11-8-,14-9?,16-15-,18-12+,20-13?
InChIKeySUHLVKOFJIKZDU-RZPAFQDZSA-N
XLogP5.07
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
CID 88998201
N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine
CID 134189006
1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine
CID 134189210
(4Z)-6-N-ethenyl-2-N-[(2E,4E)-5-fluoro-2-[(E)-prop-1-enyl]hexa-2,4-dienyl]hepta-1,4-diene-2,6-diamine
CID 138528342
(E,4E)-5-N-[(3E)-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)buta-1,3-dien-2-yl]-4-prop-2-enylidene-2-N,2-N-dipropylhex-2-ene-2,5-diamine
CID 142190245
butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
CID 143043422
(3E,5Z,7E)-6-fluoro-3-methyl-2-N-propan-2-yldeca-1,3,5,7-tetraene-2,5-diamine
CID 153577901
(1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine
CID 154979166
(2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine
CID 170073122
(2E)-N-ethenyl-2-[3-[(8Z)-8-ethylidene-2,7-dimethyl-2,3-dihydro-1H-1,4-diazocin-6-yl]-4-fluorocyclohexa-2,4-dien-1-ylidene]ethanimine
CID 173841405
(3Z,4E,5Z)-4-ethylidene-N-[[(5E)-8-fluoro-2-methylcycloocta-1,5,7-trien-1-yl]methyl]-3-[(methylideneamino)methylidene]hepta-1,5-dien-2-amine
CID 174005822
(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine
CID 143347280

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine?
The IUPAC name of 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine (CID 143346887) is 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine.
What is the SMILES notation for 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine?
The canonical SMILES for 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine is C=CC=CC(C(=C)NCC(=CC/C=C(\C)F)/C=C\C)N(C)/C=C\N=C.
What is the InChIKey of 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine?
The InChIKey is SUHLVKOFJIKZDU-RZPAFQDZSA-N. The full InChI is InChI=1S/C21H30FN3/c1-7-9-14-21(25(6)16-15-23-5)19(4)24-17-20(11-8-2)13-10-12-18(3)22/h7-9,11-16,21,24H,1,4-5,10,17H2,2-3,6H3/b11-8-,14-9?,16-15-,18-12+,20-13?.
What are the key properties of 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine?
2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine has a molecular weight of 343.49 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine is sourced from PubChem (CID 143346887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).