methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate

C19H31N5O3 — CID 111314262

IUPACmethyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H31N5O3/c1-19(2,24-9-11-27-12-10-24)14-22-17(20-3)21-13-15-5-7-16(8-6-15)23-18(25)26-4/h5-8H,9-14H2,1-4H3,(H,23,25)(H2,20,21,22)
InChIKeyYWKTUORKNYXREN-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.64
Rot. Bonds6

About methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate (PubChem CID 111314262) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
PubChem CID111314262
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Namemethyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(/NCc1ccc(NC(=O)OC)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C19H31N5O3/c1-19(2,24-9-11-27-12-10-24)14-22-17(20-3)21-13-15-5-7-16(8-6-15)23-18(25)26-4/h5-8H,9-14H2,1-4H3,(H,23,25)(H2,20,21,22)
InChIKeyYWKTUORKNYXREN-UHFFFAOYSA-N
XLogP1.64
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-methyl-4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111313174
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111313842
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111315703
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111610968
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313629
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111313603
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111313553
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111314912
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315408
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate (CID 111314262) is methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate is C/N=C(/NCc1ccc(NC(=O)OC)cc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate?
The InChIKey is YWKTUORKNYXREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-19(2,24-9-11-27-12-10-24)14-22-17(20-3)21-13-15-5-7-16(8-6-15)23-18(25)26-4/h5-8H,9-14H2,1-4H3,(H,23,25)(H2,20,21,22).
What are the key properties of methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111314262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).