N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide

C23H34IN5O3 — CID 111867073

IUPACN-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)cn1.I
InChIInChI=1S/C23H33N5O3.HI/c1-16(2)31-19-10-8-18(9-11-19)27-22(26-15-20(29)28-23(3,4)5)25-14-17-7-12-21(30-6)24-13-17;/h7-13,16H,14-15H2,1-6H3,(H,28,29)(H2,25,26,27);1H
InChIKeyVCFBJWDMLBRRLR-UHFFFAOYSA-N
MW555.46 g/mol
LogP3.97
Rot. Bonds8

About N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111867073) has the molecular formula C23H34IN5O3 and a molecular weight of 555.46 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111867073
Molecular FormulaC23H34IN5O3
Molecular Weight555.46 g/mol
Exact Mass555.17
IUPAC NameN-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)cn1.I
InChIInChI=1S/C23H33N5O3.HI/c1-16(2)31-19-10-8-18(9-11-19)27-22(26-15-20(29)28-23(3,4)5)25-14-17-7-12-21(30-6)24-13-17;/h7-13,16H,14-15H2,1-6H3,(H,28,29)(H2,25,26,27);1H
InChIKeyVCFBJWDMLBRRLR-UHFFFAOYSA-N
XLogP3.97
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide
CID 111866706
N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866846
N-tert-butyl-2-[(6-methoxy-3-pyridinyl)carbamoylamino]acetamide
CID 47139507
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842493
N-tert-butyl-2-[[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111843153
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964
N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111867094
N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111867051
1-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872
2-[(6-methoxy-3-pyridinyl)amino]-N-(2-methylbutan-2-yl)acetamide
CID 54956647
2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365528

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111867073) is N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)NC(C)(C)C)Nc2ccc(OC(C)C)cc2)cn1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is VCFBJWDMLBRRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3.HI/c1-16(2)31-19-10-8-18(9-11-19)27-22(26-15-20(29)28-23(3,4)5)25-14-17-7-12-21(30-6)24-13-17;/h7-13,16H,14-15H2,1-6H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-[(6-methoxy-3-pyridinyl)methyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111867073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).