4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine

C20H23N3O2 — CID 163569965

IUPAC4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine
SMILESCOC1=CCCC(NC2CC=C(c3nc4c(o3)C=CCC4)C=C2N)=C1
InChIInChI=1S/C20H23N3O2/c1-24-15-6-4-5-14(12-15)22-17-10-9-13(11-16(17)21)20-23-18-7-2-3-8-19(18)25-20/h3,6,8-9,11-12,17,22H,2,4-5,7,10,21H2,1H3
InChIKeyFYMLEJZBGVPPFP-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.43
Rot. Bonds4

About 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine

4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine (PubChem CID 163569965) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine.

Molecular Properties

Compound Name4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine
PubChem CID163569965
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine
SMILESCOC1=CCCC(NC2CC=C(c3nc4c(o3)C=CCC4)C=C2N)=C1
InChIInChI=1S/C20H23N3O2/c1-24-15-6-4-5-14(12-15)22-17-10-9-13(11-16(17)21)20-23-18-7-2-3-8-19(18)25-20/h3,6,8-9,11-12,17,22H,2,4-5,7,10,21H2,1H3
InChIKeyFYMLEJZBGVPPFP-UHFFFAOYSA-N
XLogP3.43
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine with MolForge

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Related Compounds

5-Fluoro-2-(4-methylpiperidin-4-yl)-4,5-dihydro-1,3-benzoxazole
CID 143792169
N-[4-[5-(trifluoromethyl)-4,5-dihydro-1,3-benzoxazol-2-yl]-1,2-dihydropyridin-5-yl]acetamide
CID 162558490
3-(4,7-dihydro-1,3-benzoxazol-2-ylmethylamino)-5-ethyl-6-methyl-1H-pyridin-2-one
CID 139907422
ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-methyl-6,7-dihydro-1,3-benzoxazole
CID 142884989
2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole;ethane
CID 144725262
3-Amino-1-(4,5-dihydro-1,3-benzoxazol-2-ylmethyl)pyridin-2-one
CID 153402937
13,17,19-Trimethyl-6-oxa-4,11,18-triazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1,3(7),4,8,10,12,14,16,19-nonaene
CID 153718150
2-[(2E,4E,6E)-5,8-dimethyl-6-[(Z)-prop-1-enyl]nona-2,4,6,8-tetraen-3-yl]-4,5-dihydro-1,3-benzoxazole
CID 144725263

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine?
The IUPAC name of 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine (CID 163569965) is 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine.
What is the SMILES notation for 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine?
The canonical SMILES for 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine is COC1=CCCC(NC2CC=C(c3nc4c(o3)C=CCC4)C=C2N)=C1.
What is the InChIKey of 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine?
The InChIKey is FYMLEJZBGVPPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-24-15-6-4-5-14(12-15)22-17-10-9-13(11-16(17)21)20-23-18-7-2-3-8-19(18)25-20/h3,6,8-9,11-12,17,22H,2,4-5,7,10,21H2,1H3.
What are the key properties of 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine?
4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine has a molecular weight of 337.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1,3-benzoxazol-2-yl)-1-N-(3-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-diene-1,2-diamine is sourced from PubChem (CID 163569965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).