N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide

C22H30N4O3 — CID 111679264

IUPACN-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C22H30N4O3/c1-4-23-22(25-14-13-24-21(27)18-9-6-5-7-10-18)26-16-17(2)29-20-12-8-11-19(15-20)28-3/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyVIKSPDCSRKUCRW-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.45
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide

N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111679264) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111679264
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCNC(=O)c1ccccc1
InChIInChI=1S/C22H30N4O3/c1-4-23-22(25-14-13-24-21(27)18-9-6-5-7-10-18)26-16-17(2)29-20-12-8-11-19(15-20)28-3/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyVIKSPDCSRKUCRW-UHFFFAOYSA-N
XLogP2.45
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.45
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

N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111683515
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111684954
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111682704
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111679711
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111682703
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111683330
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679403
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
CID 111679730
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide (CID 111679264) is N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is VIKSPDCSRKUCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-23-22(25-14-13-24-21(27)18-9-6-5-7-10-18)26-16-17(2)29-20-12-8-11-19(15-20)28-3/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111679264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).