tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C18H29N5O4 — CID 111885257

IUPACtert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C18H29N5O4/c1-18(2,3)27-16(24)21-11-10-20-15(19-4)22-12-13-6-8-14(9-7-13)23-17(25)26-5/h6-9H,10-12H2,1-5H3,(H,21,24)(H,23,25)(H2,19,20,22)
InChIKeyDEMDLHBUIDBPKH-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.05
Rot. Bonds6

About tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111885257) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111885257
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Nametert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C18H29N5O4/c1-18(2,3)27-16(24)21-11-10-20-15(19-4)22-12-13-6-8-14(9-7-13)23-17(25)26-5/h6-9H,10-12H2,1-5H3,(H,21,24)(H,23,25)(H2,19,20,22)
InChIKeyDEMDLHBUIDBPKH-UHFFFAOYSA-N
XLogP2.05
TPSA113.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.05
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'}

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Related Compounds

tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111610968
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111690691
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
tert-butyl N-[2-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885263
methyl N-[4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111692154
tert-butyl N-[3-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887353
tert-butyl N-[3-[[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886633
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111885257) is tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(NC(=O)OC)cc1.
What is the InChIKey of tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is DEMDLHBUIDBPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-18(2,3)27-16(24)21-11-10-20-15(19-4)22-12-13-6-8-14(9-7-13)23-17(25)26-5/h6-9H,10-12H2,1-5H3,(H,21,24)(H,23,25)(H2,19,20,22).
What are the key properties of tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111885257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).