(3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile

C20H32FN3 — CID 134187626

IUPAC(3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile
SMILESC=C(CC(C)(C)C)N[C@@H](C)C(C)NC(=C)/C(F)=C\C(C#N)=C(C)C
InChIInChI=1S/C20H32FN3/c1-13(2)18(12-22)10-19(21)17(6)24-16(5)15(4)23-14(3)11-20(7,8)9/h10,15-16,23-24H,3,6,11H2,1-2,4-5,7-9H3/b19-10+/t15-,16?/m0/s1
InChIKeyIQAPZEWELJWQGL-HPVITXRASA-N
MW333.50 g/mol
LogP5.12
Rot. Bonds8

About (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile

(3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile (PubChem CID 134187626) has the molecular formula C20H32FN3 and a molecular weight of 333.50 g/mol. Its IUPAC name is (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile
PubChem CID134187626
Molecular FormulaC20H32FN3
Molecular Weight333.50 g/mol
Exact Mass333.26
IUPAC Name(3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile
SMILESC=C(CC(C)(C)C)N[C@@H](C)C(C)NC(=C)/C(F)=C\C(C#N)=C(C)C
InChIInChI=1S/C20H32FN3/c1-13(2)18(12-22)10-19(21)17(6)24-16(5)15(4)23-14(3)11-20(7,8)9/h10,15-16,23-24H,3,6,11H2,1-2,4-5,7-9H3/b19-10+/t15-,16?/m0/s1
InChIKeyIQAPZEWELJWQGL-HPVITXRASA-N
XLogP5.12
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile with MolForge

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Related Compounds

(3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187710
(3Z,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-ethenyl-5-fluoro-2-N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]hepta-1,3,5-triene-2,6-diamine
CID 134187723
(3E,5Z)-5-(1-aminoethenyl)-6-N-[(3E,5E)-5,6-dimethylocta-1,3,5-trien-3-yl]-2-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]-3-fluorohepta-1,3,5-triene-2,6-diamine
CID 134187771
(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine
CID 134478962
(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile
CID 166078252
(2E,4E)-4-ethenyl-3-[[[(E)-1-fluoroprop-1-en-2-yl]amino]methyl]-2-methylhexa-2,4-dienenitrile
CID 144137386
5-Amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile
CID 89014244
(4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile
CID 89335511
(3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine
CID 130390021
(2Z,4Z)-3-[4-[2-[but-3-enyl(propyl)amino]ethylamino]-1-methylcyclohexa-2,4-dien-1-yl]-2-ethenylhexa-2,4-dienenitrile
CID 169889332
2-Methylidene-4-[(3,3,6-trimethylcyclohexa-1,5-dien-1-yl)amino]butanenitrile
CID 143380773

Frequently Asked Questions

What is the IUPAC name of (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile?
The IUPAC name of (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile (CID 134187626) is (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile is C=C(CC(C)(C)C)N[C@@H](C)C(C)NC(=C)/C(F)=C\C(C#N)=C(C)C.
What is the InChIKey of (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile?
The InChIKey is IQAPZEWELJWQGL-HPVITXRASA-N. The full InChI is InChI=1S/C20H32FN3/c1-13(2)18(12-22)10-19(21)17(6)24-16(5)15(4)23-14(3)11-20(7,8)9/h10,15-16,23-24H,3,6,11H2,1-2,4-5,7-9H3/b19-10+/t15-,16?/m0/s1.
What are the key properties of (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile?
(3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile has a molecular weight of 333.50 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)butan-2-yl]amino]-4-fluoro-2-propan-2-ylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 134187626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).