4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid

C17H19F3N4O5 — CID 134137031

IUPAC4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)CCCN=C(N)N)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O3.C2HF3O2/c1-9-7-14(21)22-12-8-10(4-5-11(9)12)19-13(20)3-2-6-18-15(16)17;3-2(4,5)1(6)7/h4-5,7-8H,2-3,6H2,1H3,(H,19,20)(H4,16,17,18);(H,6,7)
InChIKeyJVLCIICPKJEIKO-UHFFFAOYSA-N
MW416.36 g/mol
LogP1.73
Rot. Bonds5

About 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid

4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 134137031) has the molecular formula C17H19F3N4O5 and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID134137031
Molecular FormulaC17H19F3N4O5
Molecular Weight416.36 g/mol
Exact Mass416.13
IUPAC Name4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(=O)oc2cc(NC(=O)CCCN=C(N)N)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N4O3.C2HF3O2/c1-9-7-14(21)22-12-8-10(4-5-11(9)12)19-13(20)3-2-6-18-15(16)17;3-2(4,5)1(6)7/h4-5,7-8H,2-3,6H2,1H3,(H,19,20)(H4,16,17,18);(H,6,7)
InChIKeyJVLCIICPKJEIKO-UHFFFAOYSA-N
XLogP1.73
TPSA161.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
N-[1-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid
CID 171036737
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
(2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide
CID 25255458
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 54472666
tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 71771478
tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate
CID 169434929
3-cyclopentyl-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 26878521
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 94865727
tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate;hydrochloride
CID 118855705
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate;hydrochloride
CID 102601636

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid (CID 134137031) is 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid is Cc1cc(=O)oc2cc(NC(=O)CCCN=C(N)N)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JVLCIICPKJEIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3.C2HF3O2/c1-9-7-14(21)22-12-8-10(4-5-11(9)12)19-13(20)3-2-6-18-15(16)17;3-2(4,5)1(6)7/h4-5,7-8H,2-3,6H2,1H3,(H,19,20)(H4,16,17,18);(H,6,7).
What are the key properties of 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid?
4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 416.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134137031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).