methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate

C23H32N4O3 — CID 111402761

IUPACmethyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C23H32N4O3/c1-4-24-22(25-15-8-16-30-18(2)20-9-6-5-7-10-20)26-17-19-11-13-21(14-12-19)27-23(28)29-3/h5-7,9-14,18H,4,8,15-17H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyVDNYTOSONZHEMP-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.09
Rot. Bonds10

About methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate

methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate (PubChem CID 111402761) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
PubChem CID111402761
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Namemethyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C23H32N4O3/c1-4-24-22(25-15-8-16-30-18(2)20-9-6-5-7-10-20)26-17-19-11-13-21(14-12-19)27-23(28)29-3/h5-7,9-14,18H,4,8,15-17H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyVDNYTOSONZHEMP-UHFFFAOYSA-N
XLogP4.09
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402949
methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111372484
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111202431
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111161316
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402882
3-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111403709
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403732
N-benzyl-2-[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]acetamide
CID 111403125
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403065
methyl N-[4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111248817
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970785

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate (CID 111402761) is methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCCOC(C)c1ccccc1.
What is the InChIKey of methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate?
The InChIKey is VDNYTOSONZHEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-4-24-22(25-15-8-16-30-18(2)20-9-6-5-7-10-20)26-17-19-11-13-21(14-12-19)27-23(28)29-3/h5-7,9-14,18H,4,8,15-17H2,1-3H3,(H,27,28)(H2,24,25,26).
What are the key properties of methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111402761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).