1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride

C25H36ClN5O3 — CID 22417445

IUPAC1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCNC(=O)Nc1ccccc1N=C(N)N)O2.Cl
InChIInChI=1S/C25H35N5O3.ClH/c1-15-16(2)22-18(17(3)21(15)31)11-13-25(4,33-22)12-7-8-14-28-24(32)30-20-10-6-5-9-19(20)29-23(26)27;/h5-6,9-10,31H,7-8,11-14H2,1-4H3,(H4,26,27,29)(H2,28,30,32);1H
InChIKeyBYTNJDACAMVYKE-UHFFFAOYSA-N
MW490.05 g/mol
LogP4.72
Rot. Bonds7

About 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride

1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride (PubChem CID 22417445) has the molecular formula C25H36ClN5O3 and a molecular weight of 490.05 g/mol. Its IUPAC name is 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride
PubChem CID22417445
Molecular FormulaC25H36ClN5O3
Molecular Weight490.05 g/mol
Exact Mass489.25
IUPAC Name1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCNC(=O)Nc1ccccc1N=C(N)N)O2.Cl
InChIInChI=1S/C25H35N5O3.ClH/c1-15-16(2)22-18(17(3)21(15)31)11-13-25(4,33-22)12-7-8-14-28-24(32)30-20-10-6-5-9-19(20)29-23(26)27;/h5-6,9-10,31H,7-8,11-14H2,1-4H3,(H4,26,27,29)(H2,28,30,32);1H
InChIKeyBYTNJDACAMVYKE-UHFFFAOYSA-N
XLogP4.72
TPSA134.99 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.05
LogP ≤ 54.72
H-Bond Donors ≤ 55
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': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride?
The IUPAC name of 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride (CID 22417445) is 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride.
What is the SMILES notation for 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride?
The canonical SMILES for 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCNC(=O)Nc1ccccc1N=C(N)N)O2.Cl.
What is the InChIKey of 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride?
The InChIKey is BYTNJDACAMVYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3.ClH/c1-15-16(2)22-18(17(3)21(15)31)11-13-25(4,33-22)12-7-8-14-28-24(32)30-20-10-6-5-9-19(20)29-23(26)27;/h5-6,9-10,31H,7-8,11-14H2,1-4H3,(H4,26,27,29)(H2,28,30,32);1H.
What are the key properties of 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride?
1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride has a molecular weight of 490.05 g/mol, XLogP of 4.72, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diaminomethylideneamino)phenyl]-3-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butyl]urea;hydrochloride is sourced from PubChem (CID 22417445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).