3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide

C22H36N4O3 — CID 111869056

IUPAC3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCC(C)Oc1ccc(N/C(=N/CCCOCC2CC2)NCCC(=O)N(C)C)cc1
InChIInChI=1S/C22H36N4O3/c1-17(2)29-20-10-8-19(9-11-20)25-22(24-14-12-21(27)26(3)4)23-13-5-15-28-16-18-6-7-18/h8-11,17-18H,5-7,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyHBFQRCPDQQNDGB-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.13
Rot. Bonds12

About 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide

3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 111869056) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID111869056
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESCC(C)Oc1ccc(N/C(=N/CCCOCC2CC2)NCCC(=O)N(C)C)cc1
InChIInChI=1S/C22H36N4O3/c1-17(2)29-20-10-8-19(9-11-20)25-22(24-14-12-21(27)26(3)4)23-13-5-15-28-16-18-6-7-18/h8-11,17-18H,5-7,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyHBFQRCPDQQNDGB-UHFFFAOYSA-N
XLogP3.13
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
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,N-dimethyl-3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanamide
CID 111872553
2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 111863121
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
CID 111869519
2-[3-(cyclopropylmethoxy)propyl]-1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111869504
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111869500
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111872476
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
N-[2-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111871777
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide (CID 111869056) is 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide is CC(C)Oc1ccc(N/C(=N/CCCOCC2CC2)NCCC(=O)N(C)C)cc1.
What is the InChIKey of 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is HBFQRCPDQQNDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-17(2)29-20-10-8-19(9-11-20)25-22(24-14-12-21(27)26(3)4)23-13-5-15-28-16-18-6-7-18/h8-11,17-18H,5-7,12-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 404.56 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111869056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).