N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C24H31N3O3 — CID 22513091

IUPACN-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCCN(CCCNC(=O)CCC(=O)N1CCOc2ccccc21)Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-2-26(19-20-9-4-3-5-10-20)16-8-15-25-23(28)13-14-24(29)27-17-18-30-22-12-7-6-11-21(22)27/h3-7,9-12H,2,8,13-19H2,1H3,(H,25,28)
InChIKeyZCWVVKDSRLPCTF-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.22
Rot. Bonds10

About N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 22513091) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID22513091
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESCCN(CCCNC(=O)CCC(=O)N1CCOc2ccccc21)Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-2-26(19-20-9-4-3-5-10-20)16-8-15-25-23(28)13-14-24(29)27-17-18-30-22-12-7-6-11-21(22)27/h3-7,9-12H,2,8,13-19H2,1H3,(H,25,28)
InChIKeyZCWVVKDSRLPCTF-UHFFFAOYSA-N
XLogP3.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559617
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56582322
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,2-diphenylethyl)-4-oxobutanamide
CID 56563124
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3,3-dimethyl-1-phenylbutyl)-4-oxobutanamide
CID 56565281
N-[3-[benzyl(ethyl)amino]propyl]-3-pyrrol-1-ylpropanamide
CID 46343167
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
CID 56567258
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512761
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 6625516

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 22513091) is N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is CCN(CCCNC(=O)CCC(=O)N1CCOc2ccccc21)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is ZCWVVKDSRLPCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-2-26(19-20-9-4-3-5-10-20)16-8-15-25-23(28)13-14-24(29)27-17-18-30-22-12-7-6-11-21(22)27/h3-7,9-12H,2,8,13-19H2,1H3,(H,25,28).
What are the key properties of N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 409.53 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 22513091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).