methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate

C18H23N5O2 — CID 110970081

IUPACmethyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccccn1
InChIInChI=1S/C18H23N5O2/c1-3-19-17(22-13-16-6-4-5-11-20-16)21-12-14-7-9-15(10-8-14)23-18(24)25-2/h4-11H,3,12-13H2,1-2H3,(H,23,24)(H2,19,21,22)
InChIKeyXZGQRAUPSHYEIK-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.52
Rot. Bonds6

About methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate

methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate (PubChem CID 110970081) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate
PubChem CID110970081
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Namemethyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccccn1
InChIInChI=1S/C18H23N5O2/c1-3-19-17(22-13-16-6-4-5-11-20-16)21-12-14-7-9-15(10-8-14)23-18(24)25-2/h4-11H,3,12-13H2,1-2H3,(H,23,24)(H2,19,21,22)
InChIKeyXZGQRAUPSHYEIK-UHFFFAOYSA-N
XLogP2.52
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.52
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'}

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Related Compounds

methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110970080
1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110970143
4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 110969558
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110968809
methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111420023
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110969018
methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111875416
methyl N-[4-(pyridin-2-ylmethylamino)phenyl]carbamate
CID 43730278
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970690
2-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969780

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate (CID 110970081) is methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1ccccn1.
What is the InChIKey of methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate?
The InChIKey is XZGQRAUPSHYEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-19-17(22-13-16-6-4-5-11-20-16)21-12-14-7-9-15(10-8-14)23-18(24)25-2/h4-11H,3,12-13H2,1-2H3,(H,23,24)(H2,19,21,22).
What are the key properties of methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate has a molecular weight of 341.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 110970081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).