(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide

C28H37N3O4 — CID 175862582

IUPAC(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide
SMILESCCCCN(CCCC)[C@@H](C)C(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C28H37N3O4/c1-6-8-16-31(17-9-7-2)20(3)28(33)29-23-18-21(14-15-26(23)34-5)30(4)24-19-27(32)35-25-13-11-10-12-22(24)25/h10-15,18-20H,6-9,16-17H2,1-5H3,(H,29,33)/t20-/m0/s1
InChIKeyIEYSGHLUMPPRIH-FQEVSTJZSA-N
MW479.62 g/mol
LogP5.80
Rot. Bonds12

About (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide

(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide (PubChem CID 175862582) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide
PubChem CID175862582
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide
SMILESCCCCN(CCCC)[C@@H](C)C(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
InChIInChI=1S/C28H37N3O4/c1-6-8-16-31(17-9-7-2)20(3)28(33)29-23-18-21(14-15-26(23)34-5)30(4)24-19-27(32)35-25-13-11-10-12-22(24)25/h10-15,18-20H,6-9,16-17H2,1-5H3,(H,29,33)/t20-/m0/s1
InChIKeyIEYSGHLUMPPRIH-FQEVSTJZSA-N
XLogP5.80
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-(propan-2-ylamino)propanamide
CID 175380473
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]heptanamide
CID 135259614
methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
CID 135259626
(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide
CID 167438387
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]pent-4-enamide
CID 135265412
formaldehyde;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one
CID 145279050
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 175389088
methoxymethane;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one;pentanedial
CID 145279080
(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 167438435
4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one
CID 175576953
N-[2-methoxy-5-[methyl-(2-oxochromen-3-yl)amino]phenyl]-2-(propanoylamino)propanamide
CID 175380372
4-[4-methoxy-N-methyl-3-(11-oxododecoxy)anilino]chromen-2-one
CID 160882643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide?
The IUPAC name of (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide (CID 175862582) is (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide?
The canonical SMILES for (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide is CCCCN(CCCC)[C@@H](C)C(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC.
What is the InChIKey of (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide?
The InChIKey is IEYSGHLUMPPRIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-6-8-16-31(17-9-7-2)20(3)28(33)29-23-18-21(14-15-26(23)34-5)30(4)24-19-27(32)35-25-13-11-10-12-22(24)25/h10-15,18-20H,6-9,16-17H2,1-5H3,(H,29,33)/t20-/m0/s1.
What are the key properties of (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide?
(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide has a molecular weight of 479.62 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide is sourced from PubChem (CID 175862582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).