3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide

C23H26N2O4 — CID 54734857

IUPAC3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide
SMILESCCC(c1cccc(NC(=O)CC(C)(C)N)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C23H26N2O4/c1-4-16(20-21(27)17-10-5-6-11-18(17)29-22(20)28)14-8-7-9-15(12-14)25-19(26)13-23(2,3)24/h5-12,16,27H,4,13,24H2,1-3H3,(H,25,26)
InChIKeyYMFXDBBGNQHRRN-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.11
Rot. Bonds6

About 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide

3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide (PubChem CID 54734857) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide
PubChem CID54734857
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide
SMILESCCC(c1cccc(NC(=O)CC(C)(C)N)c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C23H26N2O4/c1-4-16(20-21(27)17-10-5-6-11-18(17)29-22(20)28)14-8-7-9-15(12-14)25-19(26)13-23(2,3)24/h5-12,16,27H,4,13,24H2,1-3H3,(H,25,26)
InChIKeyYMFXDBBGNQHRRN-UHFFFAOYSA-N
XLogP4.11
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide (CID 54734857) is 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide is CCC(c1cccc(NC(=O)CC(C)(C)N)c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide?
The InChIKey is YMFXDBBGNQHRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-16(20-21(27)17-10-5-6-11-18(17)29-22(20)28)14-8-7-9-15(12-14)25-19(26)13-23(2,3)24/h5-12,16,27H,4,13,24H2,1-3H3,(H,25,26).
What are the key properties of 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide?
3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide has a molecular weight of 394.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 54734857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).