3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

C20H35N5O — CID 111011259

IUPAC3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN(CC)C(CN/C(=N/C)NCCC(=O)NC(C)C)c1ccccc1
InChIInChI=1S/C20H35N5O/c1-6-25(7-2)18(17-11-9-8-10-12-17)15-23-20(21-5)22-14-13-19(26)24-16(3)4/h8-12,16,18H,6-7,13-15H2,1-5H3,(H,24,26)(H2,21,22,23)
InChIKeyCCOOWAZTBCFKLU-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.15
Rot. Bonds10

About 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111011259) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111011259
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN(CC)C(CN/C(=N/C)NCCC(=O)NC(C)C)c1ccccc1
InChIInChI=1S/C20H35N5O/c1-6-25(7-2)18(17-11-9-8-10-12-17)15-23-20(21-5)22-14-13-19(26)24-16(3)4/h8-12,16,18H,6-7,13-15H2,1-5H3,(H,24,26)(H2,21,22,23)
InChIKeyCCOOWAZTBCFKLU-UHFFFAOYSA-N
XLogP2.15
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111356850
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111010893
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110954723
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111010998
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
CID 111010990
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111891029
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111010682
N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326921
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111011259) is 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is CCN(CC)C(CN/C(=N/C)NCCC(=O)NC(C)C)c1ccccc1.
What is the InChIKey of 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is CCOOWAZTBCFKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-6-25(7-2)18(17-11-9-8-10-12-17)15-23-20(21-5)22-14-13-19(26)24-16(3)4/h8-12,16,18H,6-7,13-15H2,1-5H3,(H,24,26)(H2,21,22,23).
What are the key properties of 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 361.53 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111011259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).