N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

C18H30N4O — CID 111649380

IUPACN-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1cc(C)cc(C)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H30N4O/c1-13-9-14(2)11-15(10-13)7-8-20-17(19-6)21-12-16(23)22-18(3,4)5/h9-11H,7-8,12H2,1-6H3,(H,22,23)(H2,19,20,21)
InChIKeyFDAKCPMTPXJKTL-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.93
Rot. Bonds5

About N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111649380) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111649380
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC NameN-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1cc(C)cc(C)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C18H30N4O/c1-13-9-14(2)11-15(10-13)7-8-20-17(19-6)21-12-16(23)22-18(3,4)5/h9-11H,7-8,12H2,1-6H3,(H,22,23)(H2,19,20,21)
InChIKeyFDAKCPMTPXJKTL-UHFFFAOYSA-N
XLogP1.93
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-tert-butyl-2-[[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384912
N-tert-butyl-2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385624
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
N-tert-butyl-2-[[N'-methyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111839503
N-tert-butyl-2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111384373
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111649066
N-tert-butyl-2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383607
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
N-tert-butyl-2-[[N-[2-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111786642
N-tert-butyl-2-[[N'-methyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111385070
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
CID 111384325

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111649380) is N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(/NCCc1cc(C)cc(C)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is FDAKCPMTPXJKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-13-9-14(2)11-15(10-13)7-8-20-17(19-6)21-12-16(23)22-18(3,4)5/h9-11H,7-8,12H2,1-6H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 318.47 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111649380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).