N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C24H40IN5O2 — CID 111003456

IUPACN-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(CN/C(=N\C)NCC2(N3CCOCC3)CCCCC2)cc1.I
InChIInChI=1S/C24H39N5O2.HI/c1-3-7-22(30)28-21-10-8-20(9-11-21)18-26-23(25-2)27-19-24(12-5-4-6-13-24)29-14-16-31-17-15-29;/h8-11H,3-7,12-19H2,1-2H3,(H,28,30)(H2,25,26,27);1H
InChIKeyDLVGFNSRVHDZSR-UHFFFAOYSA-N
MW557.52 g/mol
LogP3.74
Rot. Bonds8

About N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111003456) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111003456
Molecular FormulaC24H40IN5O2
Molecular Weight557.52 g/mol
Exact Mass557.22
IUPAC NameN-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(CN/C(=N\C)NCC2(N3CCOCC3)CCCCC2)cc1.I
InChIInChI=1S/C24H39N5O2.HI/c1-3-7-22(30)28-21-10-8-20(9-11-21)18-26-23(25-2)27-19-24(12-5-4-6-13-24)29-14-16-31-17-15-29;/h8-11H,3-7,12-19H2,1-2H3,(H,28,30)(H2,25,26,27);1H
InChIKeyDLVGFNSRVHDZSR-UHFFFAOYSA-N
XLogP3.74
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;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-(4-fluorophenyl)-2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111003535
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111003487
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003674
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003675
3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111003658
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004466
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111771475
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111003876
N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111004492
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003169

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111003456) is N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(CN/C(=N\C)NCC2(N3CCOCC3)CCCCC2)cc1.I.
What is the InChIKey of N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is DLVGFNSRVHDZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-3-7-22(30)28-21-10-8-20(9-11-21)18-26-23(25-2)27-19-24(12-5-4-6-13-24)29-14-16-31-17-15-29;/h8-11H,3-7,12-19H2,1-2H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111003456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).