3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C24H41IN4O4 — CID 111872476

IUPAC3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCC(C)NC(=O)CCN/C(=N\CCCOCC1CCCO1)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C24H40N4O4.HI/c1-18(2)27-23(29)12-14-26-24(25-13-6-15-30-17-22-7-5-16-31-22)28-20-8-10-21(11-9-20)32-19(3)4;/h8-11,18-19,22H,5-7,12-17H2,1-4H3,(H,27,29)(H2,25,26,28);1H
InChIKeyRVXBQRQEKHCHIS-UHFFFAOYSA-N
MW576.52 g/mol
LogP3.95
Rot. Bonds13

About 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111872476) has the molecular formula C24H41IN4O4 and a molecular weight of 576.52 g/mol. Its IUPAC name is 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111872476
Molecular FormulaC24H41IN4O4
Molecular Weight576.52 g/mol
Exact Mass576.22
IUPAC Name3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCC(C)NC(=O)CCN/C(=N\CCCOCC1CCCO1)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C24H40N4O4.HI/c1-18(2)27-23(29)12-14-26-24(25-13-6-15-30-17-22-7-5-16-31-22)28-20-8-10-21(11-9-20)32-19(3)4;/h8-11,18-19,22H,5-7,12-17H2,1-4H3,(H,27,29)(H2,25,26,28);1H
InChIKeyRVXBQRQEKHCHIS-UHFFFAOYSA-N
XLogP3.95
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', '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
1-(2-methylsulfonylethyl)-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872501
N-cyclopropyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111872718
2-[3-(oxolan-2-ylmethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-prop-2-ynylguanidine
CID 136922324
3-[[N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111407778
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872560
N-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
CID 111869519
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111869056
methyl 3-[[N'-[3-(2-methoxyethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111871890
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylbutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111494794
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
2-[3-(2-methoxyethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863243

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111872476) is 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is CC(C)NC(=O)CCN/C(=N\CCCOCC1CCCO1)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is RVXBQRQEKHCHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4.HI/c1-18(2)27-23(29)12-14-26-24(25-13-6-15-30-17-22-7-5-16-31-22)28-20-8-10-21(11-9-20)32-19(3)4;/h8-11,18-19,22H,5-7,12-17H2,1-4H3,(H,27,29)(H2,25,26,28);1H.
What are the key properties of 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 576.52 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[3-(oxolan-2-ylmethoxy)propyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111872476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).