N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide

C19H32ClN5O2 — CID 111650446

IUPACN-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide
SMILESC/N=C(/NCCCC(=O)Nc1ccc(Cl)cc1)NCCN(C)CCCOC
InChIInChI=1S/C19H32ClN5O2/c1-21-19(23-12-14-25(2)13-5-15-27-3)22-11-4-6-18(26)24-17-9-7-16(20)8-10-17/h7-10H,4-6,11-15H2,1-3H3,(H,24,26)(H2,21,22,23)
InChIKeyGWYKWWCEFBYWQP-UHFFFAOYSA-N
MW397.95 g/mol
LogP2.19
Rot. Bonds12

About N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide

N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide (PubChem CID 111650446) has the molecular formula C19H32ClN5O2 and a molecular weight of 397.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide
PubChem CID111650446
Molecular FormulaC19H32ClN5O2
Molecular Weight397.95 g/mol
Exact Mass397.22
IUPAC NameN-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide
SMILESC/N=C(/NCCCC(=O)Nc1ccc(Cl)cc1)NCCN(C)CCCOC
InChIInChI=1S/C19H32ClN5O2/c1-21-19(23-12-14-25(2)13-5-15-27-3)22-11-4-6-18(26)24-17-9-7-16(20)8-10-17/h7-10H,4-6,11-15H2,1-3H3,(H,24,26)(H2,21,22,23)
InChIKeyGWYKWWCEFBYWQP-UHFFFAOYSA-N
XLogP2.19
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 52.19
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'}

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Related Compounds

N-(4-chlorophenyl)-4-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]butanamide;hydroiodide
CID 110981118
N-[4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111653524
1-[2-(4-chlorophenoxy)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652693
N-(4-chlorophenyl)-4-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111945195
2-chloro-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111652197
N-(4-chlorophenyl)-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide;hydroiodide
CID 111124604
N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111216177
3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111650765
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111652307
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-pentylguanidine
CID 111652298
4-bromo-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111651244

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide (CID 111650446) is N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide is C/N=C(/NCCCC(=O)Nc1ccc(Cl)cc1)NCCN(C)CCCOC.
What is the InChIKey of N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide?
The InChIKey is GWYKWWCEFBYWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5O2/c1-21-19(23-12-14-25(2)13-5-15-27-3)22-11-4-6-18(26)24-17-9-7-16(20)8-10-17/h7-10H,4-6,11-15H2,1-3H3,(H,24,26)(H2,21,22,23).
What are the key properties of N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide?
N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide has a molecular weight of 397.95 g/mol, XLogP of 2.19, 12 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-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide is sourced from PubChem (CID 111650446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).