1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea

C28H40N6O6 — CID 146622623

IUPAC1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea
SMILESCC/C(=N\NC(=O)NCCCCCCNC(=O)N/N=C(\CC)c1ccc(O)c(C)c1O)c1ccc(O)c(C)c1O
InChIInChI=1S/C28H40N6O6/c1-5-21(19-11-13-23(35)17(3)25(19)37)31-33-27(39)29-15-9-7-8-10-16-30-28(40)34-32-22(6-2)20-12-14-24(36)18(4)26(20)38/h11-14,35-38H,5-10,15-16H2,1-4H3,(H2,29,33,39)(H2,30,34,40)/b31-21+,32-22+
InChIKeyCMFRFGMJUHCHEO-RWRHWQIFSA-N
MW556.66 g/mol
LogP4.21
Rot. Bonds13

About 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea

1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea (PubChem CID 146622623) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea
PubChem CID146622623
Molecular FormulaC28H40N6O6
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Name1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea
SMILESCC/C(=N\NC(=O)NCCCCCCNC(=O)N/N=C(\CC)c1ccc(O)c(C)c1O)c1ccc(O)c(C)c1O
InChIInChI=1S/C28H40N6O6/c1-5-21(19-11-13-23(35)17(3)25(19)37)31-33-27(39)29-15-9-7-8-10-16-30-28(40)34-32-22(6-2)20-12-14-24(36)18(4)26(20)38/h11-14,35-38H,5-10,15-16H2,1-4H3,(H2,29,33,39)(H2,30,34,40)/b31-21+,32-22+
InChIKeyCMFRFGMJUHCHEO-RWRHWQIFSA-N
XLogP4.21
TPSA187.90 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 54.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea with MolForge

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Related Compounds

1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea
CID 146622142
1-[1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[(3-hydroxyphenyl)methyl]urea
CID 164885339
1-(2,4-dihydroxy-3-methylphenyl)pentan-1-one
CID 131700078
N,N'-bis[1-(2-hydroxyphenyl)propylideneamino]hexanediamide
CID 3340797
N-[(E)-1-(2-hydroxyphenyl)propylideneamino]dodecanamide
CID 135533779
N-[1-(2-hydroxyphenyl)propylideneamino]pentanamide
CID 4060923
N-[(E)-1-(2-hydroxyphenyl)propylideneamino]-4-methylbenzamide
CID 135716964
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
1-[(2,4-dihydroxybenzoyl)amino]-3-octadecylurea
CID 57158847
N-[3-(ethylamino)propyl]-3-hydroxy-2-methylbenzamide
CID 82829925
2-hydroxy-4-methyl-N-octylbenzamide
CID 115568594
4-hydroxy-N-pentylnaphthalene-1-carboxamide
CID 139771877

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea?
The IUPAC name of 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea (CID 146622623) is 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea?
The canonical SMILES for 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea is CC/C(=N\NC(=O)NCCCCCCNC(=O)N/N=C(\CC)c1ccc(O)c(C)c1O)c1ccc(O)c(C)c1O.
What is the InChIKey of 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea?
The InChIKey is CMFRFGMJUHCHEO-RWRHWQIFSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-5-21(19-11-13-23(35)17(3)25(19)37)31-33-27(39)29-15-9-7-8-10-16-30-28(40)34-32-22(6-2)20-12-14-24(36)18(4)26(20)38/h11-14,35-38H,5-10,15-16H2,1-4H3,(H2,29,33,39)(H2,30,34,40)/b31-21+,32-22+.
What are the key properties of 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea?
1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea has a molecular weight of 556.66 g/mol, XLogP of 4.21, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]-3-[6-[[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]carbamoylamino]hexyl]urea is sourced from PubChem (CID 146622623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).