(NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine

C25H30FN3O — CID 138580163

IUPAC(NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine
SMILESC=c1cccc/c1=C(\NCCCCc1ccc(F)c(/C=N/O)n1)C1=C(C)CCCC1
InChIInChI=1S/C25H30FN3O/c1-18-9-3-5-12-21(18)25(22-13-6-4-10-19(22)2)27-16-8-7-11-20-14-15-23(26)24(29-20)17-28-30/h3,5,9,12,14-15,17,27,30H,1,4,6-8,10-11,13,16H2,2H3/b25-21+,28-17+
InChIKeyKSRBSWLATFDDNY-ZBAFWAKJSA-N
MW407.53 g/mol
LogP4.05
Rot. Bonds8

About (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine

(NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine (PubChem CID 138580163) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine
PubChem CID138580163
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name(NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine
SMILESC=c1cccc/c1=C(\NCCCCc1ccc(F)c(/C=N/O)n1)C1=C(C)CCCC1
InChIInChI=1S/C25H30FN3O/c1-18-9-3-5-12-21(18)25(22-13-6-4-10-19(22)2)27-16-8-7-11-20-14-15-23(26)24(29-20)17-28-30/h3,5,9,12,14-15,17,27,30H,1,4,6-8,10-11,13,16H2,2H3/b25-21+,28-17+
InChIKeyKSRBSWLATFDDNY-ZBAFWAKJSA-N
XLogP4.05
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.05
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine with MolForge

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Related Compounds

(NZ)-N-[[3-fluoro-6-[4-(quinolin-4-ylamino)butyl]-2-pyridinyl]methylidene]hydroxylamine
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6-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-[(E)-hydroxyiminomethyl]pyridin-3-ol
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CID 111148764
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CID 172962404
(2E)-2-hydroxyimino-N-[7-(1,2,3,4-tetrahydroacridin-9-yl)heptyl]acetamide;hydrochloride
CID 172954730
(E)-3-(2-fluorophenyl)-2-methyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 110305238
N-[5-(1H-benzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 18783633
6-[5-(3-aminopiperidin-1-yl)pentyl]-2-(hydroxyiminomethyl)pyridin-3-ol
CID 166959601
N'-(4-fluoro-3-hydroxyphenyl)-N-[4-(5-fluoro-6-methoxy-2-pyridinyl)butyl]propanediamide
CID 176715129
(5Z)-5-[1-(2-methoxycyclobuten-1-yl)ethylidene]-6-methylidenecyclohexa-1,3-diene
CID 135045326
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194625

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine (CID 138580163) is (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine is C=c1cccc/c1=C(\NCCCCc1ccc(F)c(/C=N/O)n1)C1=C(C)CCCC1.
What is the InChIKey of (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine?
The InChIKey is KSRBSWLATFDDNY-ZBAFWAKJSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-18-9-3-5-12-21(18)25(22-13-6-4-10-19(22)2)27-16-8-7-11-20-14-15-23(26)24(29-20)17-28-30/h3,5,9,12,14-15,17,27,30H,1,4,6-8,10-11,13,16H2,2H3/b25-21+,28-17+.
What are the key properties of (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine?
(NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine has a molecular weight of 407.53 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-fluoro-6-[4-[[(E)-(2-methylcyclohexen-1-yl)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]butyl]-2-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 138580163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).