tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate

C15H24N4O2 — CID 140982009

IUPACtert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CN)c1
InChIInChI=1S/C15H24N4O2/c1-5-17-13(19-14(20)21-15(2,3)4)18-12-8-6-7-11(9-12)10-16/h6-9H,5,10,16H2,1-4H3,(H2,17,18,19,20)
InChIKeyMCZMCROXTLCFNV-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate

tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate (PubChem CID 140982009) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate
PubChem CID140982009
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Nametert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CN)c1
InChIInChI=1S/C15H24N4O2/c1-5-17-13(19-14(20)21-15(2,3)4)18-12-8-6-7-11(9-12)10-16/h6-9H,5,10,16H2,1-4H3,(H2,17,18,19,20)
InChIKeyMCZMCROXTLCFNV-UHFFFAOYSA-N
XLogP2.46
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.46
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

2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid
CID 18621841
tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate
CID 22981354
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
CID 18621818
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
CID 59206790
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea
CID 43133022
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate (CID 140982009) is tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate is CC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CN)c1.
What is the InChIKey of tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate?
The InChIKey is MCZMCROXTLCFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-5-17-13(19-14(20)21-15(2,3)4)18-12-8-6-7-11(9-12)10-16/h6-9H,5,10,16H2,1-4H3,(H2,17,18,19,20).
What are the key properties of tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate?
tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate has a molecular weight of 292.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate is sourced from PubChem (CID 140982009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).