3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C23H40IN5O2 — CID 111930821

IUPAC3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)CC(C)C)c1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C23H39N5O2.HI/c1-17(2)13-22(29)27-20-8-6-7-19(14-20)15-25-23(24-5)26-16-21(18(3)4)28-9-11-30-12-10-28;/h6-8,14,17-18,21H,9-13,15-16H2,1-5H3,(H,27,29)(H2,24,25,26);1H
InChIKeyGWYLUKQSCOIZAL-UHFFFAOYSA-N
MW545.51 g/mol
LogP3.31
Rot. Bonds9

About 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111930821) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound Name3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111930821
Molecular FormulaC23H40IN5O2
Molecular Weight545.51 g/mol
Exact Mass545.22
IUPAC Name3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)CC(C)C)c1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C23H39N5O2.HI/c1-17(2)13-22(29)27-20-8-6-7-19(14-20)15-25-23(24-5)26-16-21(18(3)4)28-9-11-30-12-10-28;/h6-8,14,17-18,21H,9-13,15-16H2,1-5H3,(H,27,29)(H2,24,25,26);1H
InChIKeyGWYLUKQSCOIZAL-UHFFFAOYSA-N
XLogP3.31
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 53.31
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'}

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Related Compounds

N-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111936249
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111883446
N-[3-[[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111934935
2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111930245
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111931700
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 110918783
3-methyl-N-[3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110983281
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111930905
N-[3-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide
CID 111176712
3-methyl-N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111003001
N-[3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111868517
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111930951

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111930821) is 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)CC(C)C)c1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is GWYLUKQSCOIZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-17(2)13-22(29)27-20-8-6-7-19(14-20)15-25-23(24-5)26-16-21(18(3)4)28-9-11-30-12-10-28;/h6-8,14,17-18,21H,9-13,15-16H2,1-5H3,(H,27,29)(H2,24,25,26);1H.
What are the key properties of 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?
3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111930821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).