1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene

C35H61FN4O2 — CID 144598000

IUPAC1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene
SMILESC/C=C\C(=C\C)c1ccc(CCC)c(C)c1.CC.CC.CCC(C)F.CCc1c(OC)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C16H22.C11H18N4O2.C4H9F.2C2H6/c1-5-8-14(7-3)16-11-10-15(9-6-2)13(4)12-16;1-4-8-9(6-5-7-10(8)17-3)15(13)11(16)14(2)12;1-3-4(2)5;2*1-2/h5,7-8,10-12H,6,9H2,1-4H3;5-7H,4,12-13H2,1-3H3;4H,3H2,1-2H3;2*1-2H3/b8-5-,14-7-;;;;
InChIKeyKGPFECGWYNQDMB-KWPAPKPJSA-N
MW588.90 g/mol
LogP9.60
Rot. Bonds8

About 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene

1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene (PubChem CID 144598000) has the molecular formula C35H61FN4O2 and a molecular weight of 588.90 g/mol. Its IUPAC name is 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene.

Molecular Properties

Compound Name1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene
PubChem CID144598000
Molecular FormulaC35H61FN4O2
Molecular Weight588.90 g/mol
Exact Mass588.48
IUPAC Name1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene
SMILESC/C=C\C(=C\C)c1ccc(CCC)c(C)c1.CC.CC.CCC(C)F.CCc1c(OC)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C16H22.C11H18N4O2.C4H9F.2C2H6/c1-5-8-14(7-3)16-11-10-15(9-6-2)13(4)12-16;1-4-8-9(6-5-7-10(8)17-3)15(13)11(16)14(2)12;1-3-4(2)5;2*1-2/h5,7-8,10-12H,6,9H2,1-4H3;5-7H,4,12-13H2,1-3H3;4H,3H2,1-2H3;2*1-2H3/b8-5-,14-7-;;;;
InChIKeyKGPFECGWYNQDMB-KWPAPKPJSA-N
XLogP9.60
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.90
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659566
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea
CID 144597778
1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane
CID 144934037
1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea
CID 134360567
1,3-diamino-1-(2-iodo-3-propan-2-yloxyphenyl)-3-methylurea
CID 155217818
1,3-diamino-1-[3-ethyl-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547960
1-[4-[[2-[amino(methyl)amino]-6-methoxyphenyl]methoxy]-3-methylphenyl]ethanone
CID 129110007
(2-methoxy-5-methyl-4-propylphenyl) 2-methylbutanoate
CID 178057151
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109733

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene?
The IUPAC name of 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene (CID 144598000) is 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene.
What is the SMILES notation for 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene?
The canonical SMILES for 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene is C/C=C\C(=C\C)c1ccc(CCC)c(C)c1.CC.CC.CCC(C)F.CCc1c(OC)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene?
The InChIKey is KGPFECGWYNQDMB-KWPAPKPJSA-N. The full InChI is InChI=1S/C16H22.C11H18N4O2.C4H9F.2C2H6/c1-5-8-14(7-3)16-11-10-15(9-6-2)13(4)12-16;1-4-8-9(6-5-7-10(8)17-3)15(13)11(16)14(2)12;1-3-4(2)5;2*1-2/h5,7-8,10-12H,6,9H2,1-4H3;5-7H,4,12-13H2,1-3H3;4H,3H2,1-2H3;2*1-2H3/b8-5-,14-7-;;;;.
What are the key properties of 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene?
1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene has a molecular weight of 588.90 g/mol, XLogP of 9.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(2-ethyl-3-methoxyphenyl)-3-methylurea;ethane;2-fluorobutane;4-[(2Z,4Z)-hexa-2,4-dien-3-yl]-2-methyl-1-propylbenzene is sourced from PubChem (CID 144598000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).