N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide

C22H24N4O2 — CID 66954727

IUPACN-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide
SMILESCc1cn(CCC(=O)NN=Cc2ccc3c(c2)OCCN3C)c2ccccc12
InChIInChI=1S/C22H24N4O2/c1-16-15-26(19-6-4-3-5-18(16)19)10-9-22(27)24-23-14-17-7-8-20-21(13-17)28-12-11-25(20)2/h3-8,13-15H,9-12H2,1-2H3,(H,24,27)
InChIKeyNBLXZBFFKIFXNQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.32
Rot. Bonds5

About N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide

N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide (PubChem CID 66954727) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide
PubChem CID66954727
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide
SMILESCc1cn(CCC(=O)NN=Cc2ccc3c(c2)OCCN3C)c2ccccc12
InChIInChI=1S/C22H24N4O2/c1-16-15-26(19-6-4-3-5-18(16)19)10-9-22(27)24-23-14-17-7-8-20-21(13-17)28-12-11-25(20)2/h3-8,13-15H,9-12H2,1-2H3,(H,24,27)
InChIKeyNBLXZBFFKIFXNQ-UHFFFAOYSA-N
XLogP3.32
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide?
The IUPAC name of N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide (CID 66954727) is N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide.
What is the SMILES notation for N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide?
The canonical SMILES for N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide is Cc1cn(CCC(=O)NN=Cc2ccc3c(c2)OCCN3C)c2ccccc12.
What is the InChIKey of N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide?
The InChIKey is NBLXZBFFKIFXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-15-26(19-6-4-3-5-18(16)19)10-9-22(27)24-23-14-17-7-8-20-21(13-17)28-12-11-25(20)2/h3-8,13-15H,9-12H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide?
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide has a molecular weight of 376.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide is sourced from PubChem (CID 66954727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).