N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide

C17H29N5O — CID 109403040

IUPACN-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1ccncc1C)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H29N5O/c1-13-11-19-9-7-14(13)8-10-20-16(18-5)22(6)12-15(23)21-17(2,3)4/h7,9,11H,8,10,12H2,1-6H3,(H,18,20)(H,21,23)
InChIKeyPQAKQPWCKUSSFX-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.35
Rot. Bonds5

About N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide (PubChem CID 109403040) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide
PubChem CID109403040
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCc1ccncc1C)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H29N5O/c1-13-11-19-9-7-14(13)8-10-20-16(18-5)22(6)12-15(23)21-17(2,3)4/h7,9,11H,8,10,12H2,1-6H3,(H,18,20)(H,21,23)
InChIKeyPQAKQPWCKUSSFX-UHFFFAOYSA-N
XLogP1.35
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.35
H-Bond Donors ≤ 52
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-tert-butyl-2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 109403038
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402108
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402812
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide
CID 111977466
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109403893
N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111502662
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404735
1-(3-cyclohexylpropyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407170
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401854
1-(3-hydroxybutyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]urea
CID 109399192
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404606
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 86912821

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide (CID 109403040) is N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide is C/N=C(/NCCc1ccncc1C)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide?
The InChIKey is PQAKQPWCKUSSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13-11-19-9-7-14(13)8-10-20-16(18-5)22(6)12-15(23)21-17(2,3)4/h7,9,11H,8,10,12H2,1-6H3,(H,18,20)(H,21,23).
What are the key properties of N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide has a molecular weight of 319.45 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 109403040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).