[3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate

C20H18N4O3 — CID 70031436

IUPAC[3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(N=C(N)N)cc1
InChIInChI=1S/C20H18N4O3/c1-12(25)27-18-11-14-5-3-2-4-13(14)10-17(18)19(26)23-15-6-8-16(9-7-15)24-20(21)22/h2-11H,1H3,(H,23,26)(H4,21,22,24)
InChIKeyVYAATWOISARDAT-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.92
Rot. Bonds4

About [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate

[3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate (PubChem CID 70031436) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate
PubChem CID70031436
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name[3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(N=C(N)N)cc1
InChIInChI=1S/C20H18N4O3/c1-12(25)27-18-11-14-5-3-2-4-13(14)10-17(18)19(26)23-15-6-8-16(9-7-15)24-20(21)22/h2-11H,1H3,(H,23,26)(H4,21,22,24)
InChIKeyVYAATWOISARDAT-UHFFFAOYSA-N
XLogP2.92
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

propyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 2292301
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
3-(3-aminopropoxy)-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 90697122
N-[4-[(2R)-butan-2-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 7935730
3-ethoxy-N-(4-methylsulfonylphenyl)naphthalene-2-carboxamide
CID 18093536
[4-(1-benzofuran-2-carbonylamino)phenyl] acetate
CID 6457571
[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate
CID 21492875
N-(4-aminophenyl)-4-(diaminomethylideneamino)benzamide
CID 12925886
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 4171404
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
2-(3-fluoro-4-methoxyphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368055

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate?
The IUPAC name of [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate (CID 70031436) is [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate?
The canonical SMILES for [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate is CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(N=C(N)N)cc1.
What is the InChIKey of [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate?
The InChIKey is VYAATWOISARDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-12(25)27-18-11-14-5-3-2-4-13(14)10-17(18)19(26)23-15-6-8-16(9-7-15)24-20(21)22/h2-11H,1H3,(H,23,26)(H4,21,22,24).
What are the key properties of [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate?
[3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate has a molecular weight of 362.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 70031436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).