2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

C19H30N4O3 — CID 111393183

IUPAC2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(\NCCCOCC1CC1)NCCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C19H30N4O3/c1-21-19(22-10-2-12-25-13-16-3-4-16)23-11-9-15-5-7-17(8-6-15)26-14-18(20)24/h5-8,16H,2-4,9-14H2,1H3,(H2,20,24)(H2,21,22,23)
InChIKeyZLUUWYMMOMPYHT-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.07
Rot. Bonds12

About 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111393183) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111393183
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(\NCCCOCC1CC1)NCCc1ccc(OCC(N)=O)cc1
InChIInChI=1S/C19H30N4O3/c1-21-19(22-10-2-12-25-13-16-3-4-16)23-11-9-15-5-7-17(8-6-15)26-14-18(20)24/h5-8,16H,2-4,9-14H2,1H3,(H2,20,24)(H2,21,22,23)
InChIKeyZLUUWYMMOMPYHT-UHFFFAOYSA-N
XLogP1.07
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.07
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

2-[4-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111867456
2-[4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 111150322
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111644744
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111392814
2-[4-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111894338
2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111558133
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111367792

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111393183) is 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is C/N=C(\NCCCOCC1CC1)NCCc1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is ZLUUWYMMOMPYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-21-19(22-10-2-12-25-13-16-3-4-16)23-11-9-15-5-7-17(8-6-15)26-14-18(20)24/h5-8,16H,2-4,9-14H2,1H3,(H2,20,24)(H2,21,22,23).
What are the key properties of 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 362.47 g/mol, XLogP of 1.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111393183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).