ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C17H32N4O3 — CID 111831888

IUPACethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCOC(=O)NC(CN/C(=N/C)NCCCOCC1CC1)C1CC1
InChIInChI=1S/C17H32N4O3/c1-3-24-17(22)21-15(14-7-8-14)11-20-16(18-2)19-9-4-10-23-12-13-5-6-13/h13-15H,3-12H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyNKMZMLVFGLBLMH-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.49
Rot. Bonds11

About ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111831888) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111831888
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Nameethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCOC(=O)NC(CN/C(=N/C)NCCCOCC1CC1)C1CC1
InChIInChI=1S/C17H32N4O3/c1-3-24-17(22)21-15(14-7-8-14)11-20-16(18-2)19-9-4-10-23-12-13-5-6-13/h13-15H,3-12H2,1-2H3,(H,21,22)(H2,18,19,20)
InChIKeyNKMZMLVFGLBLMH-UHFFFAOYSA-N
XLogP1.49
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.49
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

ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111829000
ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111827290
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111390553
ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111828474
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
ethyl N-[1-cyclopropyl-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111830799
ethyl N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111828752
N-butan-2-yl-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111390765
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111831888) is ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is CCOC(=O)NC(CN/C(=N/C)NCCCOCC1CC1)C1CC1.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is NKMZMLVFGLBLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-3-24-17(22)21-15(14-7-8-14)11-20-16(18-2)19-9-4-10-23-12-13-5-6-13/h13-15H,3-12H2,1-2H3,(H,21,22)(H2,18,19,20).
What are the key properties of ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 340.47 g/mol, XLogP of 1.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111831888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).