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

C23H32N4O3 — CID 111683330

IUPACN-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C23H32N4O3/c1-5-24-23(26-14-13-25-22(28)19-10-8-9-17(2)15-19)27-16-18(3)30-21-12-7-6-11-20(21)29-4/h6-12,15,18H,5,13-14,16H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyHEJNZZVUJNFVHF-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.76
Rot. Bonds10

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

N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111683330) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111683330
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C23H32N4O3/c1-5-24-23(26-14-13-25-22(28)19-10-8-9-17(2)15-19)27-16-18(3)30-21-12-7-6-11-20(21)29-4/h6-12,15,18H,5,13-14,16H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyHEJNZZVUJNFVHF-UHFFFAOYSA-N
XLogP2.76
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.76
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-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111682704
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111682703
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]-2-hydroxybenzamide
CID 111989529
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111683544
N-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111682992
1-[2-(diethylamino)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682543
3-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111682277
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111683330) is N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is HEJNZZVUJNFVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-5-24-23(26-14-13-25-22(28)19-10-8-9-17(2)15-19)27-16-18(3)30-21-12-7-6-11-20(21)29-4/h6-12,15,18H,5,13-14,16H2,1-4H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 2.76, 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-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111683330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).