N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide

C30H35N3O6 — CID 46034326

IUPACN-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
SMILESCCc1cccc(OCC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NCCN(CC)CC)o2)C(=O)CO3)c1
InChIInChI=1S/C30H35N3O6/c1-4-21-8-7-9-23(16-21)37-19-26(34)22-10-12-27-25(17-22)33(29(35)20-38-27)18-24-11-13-28(39-24)30(36)31-14-15-32(5-2)6-3/h7-13,16-17H,4-6,14-15,18-20H2,1-3H3,(H,31,36)
InChIKeyCWRFPDPKGFNSCV-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.10
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide

N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide (PubChem CID 46034326) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
PubChem CID46034326
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC NameN-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
SMILESCCc1cccc(OCC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NCCN(CC)CC)o2)C(=O)CO3)c1
InChIInChI=1S/C30H35N3O6/c1-4-21-8-7-9-23(16-21)37-19-26(34)22-10-12-27-25(17-22)33(29(35)20-38-27)18-24-11-13-28(39-24)30(36)31-14-15-32(5-2)6-3/h7-13,16-17H,4-6,14-15,18-20H2,1-3H3,(H,31,36)
InChIKeyCWRFPDPKGFNSCV-UHFFFAOYSA-N
XLogP4.10
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopropylmethyl)-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034328
5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 46034362
N-butan-2-yl-5-[[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034501
N-ethyl-2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 42847058
N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846322
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034421
5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93319001
N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 93319013
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42846261
N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034586
(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319396
4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846779

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide (CID 46034326) is N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide is CCc1cccc(OCC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NCCN(CC)CC)o2)C(=O)CO3)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The InChIKey is CWRFPDPKGFNSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-4-21-8-7-9-23(16-21)37-19-26(34)22-10-12-27-25(17-22)33(29(35)20-38-27)18-24-11-13-28(39-24)30(36)31-14-15-32(5-2)6-3/h7-13,16-17H,4-6,14-15,18-20H2,1-3H3,(H,31,36).
What are the key properties of N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 46034326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).