[5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H24N4O4 — CID 10626361

IUPAC[5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)Oc1ccc2c(N=C(N)N)cccc2c1
InChIInChI=1S/C19H24N4O4/c1-19(2,3)27-18(25)22-10-9-16(24)26-13-7-8-14-12(11-13)5-4-6-15(14)23-17(20)21/h4-8,11H,9-10H2,1-3H3,(H,22,25)(H4,20,21,23)
InChIKeyWOLZGSTVZUSNJO-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.56
Rot. Bonds5

About [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10626361) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10626361
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name[5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)Oc1ccc2c(N=C(N)N)cccc2c1
InChIInChI=1S/C19H24N4O4/c1-19(2,3)27-18(25)22-10-9-16(24)26-13-7-8-14-12(11-13)5-4-6-15(14)23-17(20)21/h4-8,11H,9-10H2,1-3H3,(H,22,25)(H4,20,21,23)
InChIKeyWOLZGSTVZUSNJO-UHFFFAOYSA-N
XLogP2.56
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[bis(phenylmethoxycarbonylamino)methylideneamino]naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135424063
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
(4-acetylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 9043385
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
tert-butyl N-[3-(3-carbamoyloxyphenyl)-3-oxopropyl]carbamate
CID 174622949
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734144
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
4-tert-butylphenol;(4-tert-butylphenyl) 3-aminopropanoate;(4-tert-butylphenyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(4-tert-butylphenyl) 3-(propan-2-ylamino)propanoate;methanamine
CID 162056416
(6-bromonaphthalen-2-yl) 3-(2,2-dimethylpropanoylamino)propanoate
CID 18227507

Frequently Asked Questions

What is the IUPAC name of [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10626361) is [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)Oc1ccc2c(N=C(N)N)cccc2c1.
What is the InChIKey of [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WOLZGSTVZUSNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-19(2,3)27-18(25)22-10-9-16(24)26-13-7-8-14-12(11-13)5-4-6-15(14)23-17(20)21/h4-8,11H,9-10H2,1-3H3,(H,22,25)(H4,20,21,23).
What are the key properties of [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 372.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10626361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).