(4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate

C16H18N4O2 — CID 58849415

IUPAC(4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate
SMILESCc1ccc(OC(=O)NCc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C16H18N4O2/c1-11-2-8-14(9-3-11)22-16(21)19-10-12-4-6-13(7-5-12)20-15(17)18/h2-9H,10H2,1H3,(H,19,21)(H4,17,18,20)
InChIKeyGDZNDUUEVDCRFJ-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.19
Rot. Bonds4

About (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate

(4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate (PubChem CID 58849415) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate
PubChem CID58849415
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate
SMILESCc1ccc(OC(=O)NCc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C16H18N4O2/c1-11-2-8-14(9-3-11)22-16(21)19-10-12-4-6-13(7-5-12)20-15(17)18/h2-9H,10H2,1H3,(H,19,21)(H4,17,18,20)
InChIKeyGDZNDUUEVDCRFJ-UHFFFAOYSA-N
XLogP2.19
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)phenyl] N-[(4-methylphenyl)methyl]carbamate
CID 21130773
(4-methylphenyl) N-benzylcarbamate
CID 14292552
N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490
[4-(1H-pyrazol-4-yl)phenyl] N-[(4-methylphenyl)methyl]carbamate
CID 68564151
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
azane;2-(4-methylphenyl)guanidine
CID 172751004
(4-phenylphenyl) N-benzylcarbamate
CID 25174478
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-fluorophenyl) N-[(4-phenylphenyl)methyl]carbamate
CID 68577471
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
[4-(acetamidomethyl)phenyl] acetate
CID 15576450

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate?
The IUPAC name of (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate (CID 58849415) is (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate.
What is the SMILES notation for (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate?
The canonical SMILES for (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate is Cc1ccc(OC(=O)NCc2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate?
The InChIKey is GDZNDUUEVDCRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11-2-8-14(9-3-11)22-16(21)19-10-12-4-6-13(7-5-12)20-15(17)18/h2-9H,10H2,1H3,(H,19,21)(H4,17,18,20).
What are the key properties of (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate?
(4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate has a molecular weight of 298.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate is sourced from PubChem (CID 58849415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).