N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide

C20H33ClIN5O2 — CID 111021298

IUPACN-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCC(=O)Nc1ccc(Cl)cc1.I
InChIInChI=1S/C20H32ClN5O2.HI/c1-3-22-20(24-15-16(2)26-11-13-28-14-12-26)23-10-4-5-19(27)25-18-8-6-17(21)7-9-18;/h6-9,16H,3-5,10-15H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeySJBVIYQPXZNNLY-UHFFFAOYSA-N
MW537.87 g/mol
LogP2.95
Rot. Bonds9

About N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide

N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111021298) has the molecular formula C20H33ClIN5O2 and a molecular weight of 537.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111021298
Molecular FormulaC20H33ClIN5O2
Molecular Weight537.87 g/mol
Exact Mass537.14
IUPAC NameN-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCC(=O)Nc1ccc(Cl)cc1.I
InChIInChI=1S/C20H32ClN5O2.HI/c1-3-22-20(24-15-16(2)26-11-13-28-14-12-26)23-10-4-5-19(27)25-18-8-6-17(21)7-9-18;/h6-9,16H,3-5,10-15H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeySJBVIYQPXZNNLY-UHFFFAOYSA-N
XLogP2.95
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.87
LogP ≤ 52.95
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-anilinopropyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021154
3-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111022102
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111020933
N-cyclopropyl-4-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111930647
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
N-[4-[2-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111930323
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022138
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111021397
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111020931

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide (CID 111021298) is N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCCCC(=O)Nc1ccc(Cl)cc1.I.
What is the InChIKey of N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is SJBVIYQPXZNNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2.HI/c1-3-22-20(24-15-16(2)26-11-13-28-14-12-26)23-10-4-5-19(27)25-18-8-6-17(21)7-9-18;/h6-9,16H,3-5,10-15H2,1-2H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide?
N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 537.87 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111021298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).