N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

C20H34ClN5O — CID 111323978

IUPACN-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCN(CC)C(CN/C(=N/C)NCC(=O)NC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C20H34ClN5O/c1-7-26(8-2)17(15-11-9-10-12-16(15)21)13-23-19(22-6)24-14-18(27)25-20(3,4)5/h9-12,17H,7-8,13-14H2,1-6H3,(H,25,27)(H2,22,23,24)
InChIKeyJKLSYFYDPGTPGA-UHFFFAOYSA-N
MW395.98 g/mol
LogP2.80
Rot. Bonds8

About N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111323978) has the molecular formula C20H34ClN5O and a molecular weight of 395.98 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111323978
Molecular FormulaC20H34ClN5O
Molecular Weight395.98 g/mol
Exact Mass395.25
IUPAC NameN-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCN(CC)C(CN/C(=N/C)NCC(=O)NC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C20H34ClN5O/c1-7-26(8-2)17(15-11-9-10-12-16(15)21)13-23-19(22-6)24-14-18(27)25-20(3,4)5/h9-12,17H,7-8,13-14H2,1-6H3,(H,25,27)(H2,22,23,24)
InChIKeyJKLSYFYDPGTPGA-UHFFFAOYSA-N
XLogP2.80
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.98
LogP ≤ 52.80
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

2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111323953
N-tert-butyl-2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383191
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111323960
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111323856
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111323959
4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111323961
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515957
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111324035
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323884
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]butanamide
CID 34948840
3-[[[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111323957

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111323978) is N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is CCN(CC)C(CN/C(=N/C)NCC(=O)NC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is JKLSYFYDPGTPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5O/c1-7-26(8-2)17(15-11-9-10-12-16(15)21)13-23-19(22-6)24-14-18(27)25-20(3,4)5/h9-12,17H,7-8,13-14H2,1-6H3,(H,25,27)(H2,22,23,24).
What are the key properties of N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 395.98 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111323978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).