methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate

C19H31N5O4 — CID 111885637

IUPACmethyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N5O4/c1-6-20-16(21-11-12-22-17(25)28-19(2,3)4)23-13-14-7-9-15(10-8-14)24-18(26)27-5/h7-10H,6,11-13H2,1-5H3,(H,22,25)(H,24,26)(H2,20,21,23)
InChIKeyFOEDZENHTOOGIP-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.44
Rot. Bonds7

About methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate

methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate (PubChem CID 111885637) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
PubChem CID111885637
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Namemethyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N5O4/c1-6-20-16(21-11-12-22-17(25)28-19(2,3)4)23-13-14-7-9-15(10-8-14)24-18(26)27-5/h7-10H,6,11-13H2,1-5H3,(H,22,25)(H,24,26)(H2,20,21,23)
InChIKeyFOEDZENHTOOGIP-UHFFFAOYSA-N
XLogP2.44
TPSA113.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
methyl N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110966331
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111161316
tert-butyl N-[2-[[N'-[2-(4-acetamidophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885151
methyl N-[4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111248817
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885425
tert-butyl N-[3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111873703
methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111420023
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111372484

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate (CID 111885637) is methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate?
The InChIKey is FOEDZENHTOOGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-6-20-16(21-11-12-22-17(25)28-19(2,3)4)23-13-14-7-9-15(10-8-14)24-18(26)27-5/h7-10H,6,11-13H2,1-5H3,(H,22,25)(H,24,26)(H2,20,21,23).
What are the key properties of methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111885637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).