(E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine

C17H27FN4 — CID 170977911

IUPAC(E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine
SMILESCCCN(CC)C(C)C/N=C/C(=C\N)C1=NCC=C(F)C=C1
InChIInChI=1S/C17H27FN4/c1-4-10-22(5-2)14(3)12-20-13-15(11-19)17-7-6-16(18)8-9-21-17/h6-8,11,13-14H,4-5,9-10,12,19H2,1-3H3/b15-11+,20-13+
InChIKeyNDHMLEZSVNNNLH-JPGHCFAASA-N
MW306.43 g/mol
LogP2.88
Rot. Bonds8

About (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine

(E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine (PubChem CID 170977911) has the molecular formula C17H27FN4 and a molecular weight of 306.43 g/mol. Its IUPAC name is (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine
PubChem CID170977911
Molecular FormulaC17H27FN4
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name(E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine
SMILESCCCN(CC)C(C)C/N=C/C(=C\N)C1=NCC=C(F)C=C1
InChIInChI=1S/C17H27FN4/c1-4-10-22(5-2)14(3)12-20-13-15(11-19)17-7-6-16(18)8-9-21-17/h6-8,11,13-14H,4-5,9-10,12,19H2,1-3H3/b15-11+,20-13+
InChIKeyNDHMLEZSVNNNLH-JPGHCFAASA-N
XLogP2.88
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-N'-[7-[1-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]ethenyl]-5-methyl-2H-1,4-diazepin-6-yl]-N'-methylethene-1,2-diamine
CID 143343139
(2Z,4Z,6E,7Z)-4-(2,3-dihydropyrrol-1-yl)-6-ethylidene-9-fluoro-5-(methylideneamino)-1-methyliminoundeca-2,4,7,10-tetraen-3-amine
CID 143567329
N'-[(2,5-dimethyl-2H-azepin-7-yl)methyl]-N'-[(E)-4-(ethylideneamino)-5-methyloct-4-en-3-yl]pentane-1,5-diamine
CID 156421106
N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine
CID 170977725

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine?
The IUPAC name of (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine (CID 170977911) is (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine.
What is the SMILES notation for (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine?
The canonical SMILES for (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine is CCCN(CC)C(C)C/N=C/C(=C\N)C1=NCC=C(F)C=C1.
What is the InChIKey of (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine?
The InChIKey is NDHMLEZSVNNNLH-JPGHCFAASA-N. The full InChI is InChI=1S/C17H27FN4/c1-4-10-22(5-2)14(3)12-20-13-15(11-19)17-7-6-16(18)8-9-21-17/h6-8,11,13-14H,4-5,9-10,12,19H2,1-3H3/b15-11+,20-13+.
What are the key properties of (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine?
(E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine has a molecular weight of 306.43 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine is sourced from PubChem (CID 170977911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).