4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide

C25H34N6O5 — CID 45101519

IUPAC4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
SMILESCC(C)(Cc1ccc(NC(=O)CCCN=C(N)N)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C25H34N6O5/c1-25(2,12-15-5-7-16(8-6-15)30-20(34)4-3-11-28-24(26)27)29-13-19(33)17-9-10-18(32)22-23(17)36-14-21(35)31-22/h5-10,19,29,32-33H,3-4,11-14H2,1-2H3,(H,30,34)(H,31,35)(H4,26,27,28)
InChIKeyKRTHJCYGNSJFOY-UHFFFAOYSA-N
MW498.58 g/mol
LogP1.36
Rot. Bonds11

About 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide

4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide (PubChem CID 45101519) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
PubChem CID45101519
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
SMILESCC(C)(Cc1ccc(NC(=O)CCCN=C(N)N)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C25H34N6O5/c1-25(2,12-15-5-7-16(8-6-15)30-20(34)4-3-11-28-24(26)27)29-13-19(33)17-9-10-18(32)22-23(17)36-14-21(35)31-22/h5-10,19,29,32-33H,3-4,11-14H2,1-2H3,(H,30,34)(H,31,35)(H4,26,27,28)
InChIKeyKRTHJCYGNSJFOY-UHFFFAOYSA-N
XLogP1.36
TPSA184.32 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 51.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide (CID 45101519) is 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide is CC(C)(Cc1ccc(NC(=O)CCCN=C(N)N)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?
The InChIKey is KRTHJCYGNSJFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-25(2,12-15-5-7-16(8-6-15)30-20(34)4-3-11-28-24(26)27)29-13-19(33)17-9-10-18(32)22-23(17)36-14-21(35)31-22/h5-10,19,29,32-33H,3-4,11-14H2,1-2H3,(H,30,34)(H,31,35)(H4,26,27,28).
What are the key properties of 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?
4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide has a molecular weight of 498.58 g/mol, XLogP of 1.36, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide is sourced from PubChem (CID 45101519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).