N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide

C19H32N4O3 — CID 111215315

IUPACN-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H32N4O3/c1-6-14(2)23-18(24)10-12-22-19(20-3)21-11-9-15-7-8-16(25-4)17(13-15)26-5/h7-8,13-14H,6,9-12H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyKAQRCZWNLTUPII-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.72
Rot. Bonds10

About N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111215315) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111215315
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC NameN-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H32N4O3/c1-6-14(2)23-18(24)10-12-22-19(20-3)21-11-9-15-7-8-16(25-4)17(13-15)26-5/h7-8,13-14H,6,9-12H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyKAQRCZWNLTUPII-UHFFFAOYSA-N
XLogP1.72
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.72
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'}

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Related Compounds

N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108941786
3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111589396
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111313145
3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669349
N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111200374
methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111215231
ethyl 4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111213110
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111298238
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111214726
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111214702

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111215315) is N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide is CCC(C)NC(=O)CCN/C(=N\C)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is KAQRCZWNLTUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-6-14(2)23-18(24)10-12-22-19(20-3)21-11-9-15-7-8-16(25-4)17(13-15)26-5/h7-8,13-14H,6,9-12H2,1-5H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 364.49 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111215315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).