N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide

C18H29N5O2 — CID 111383766

IUPACN-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)NCc1ccccc1
InChIInChI=1S/C18H29N5O2/c1-5-19-17(22-13-16(25)23-18(2,3)4)21-12-15(24)20-11-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H,20,24)(H,23,25)(H2,19,21,22)
InChIKeyCKYNSYNZJQBDGE-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.77
Rot. Bonds7

About N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide

N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide (PubChem CID 111383766) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide
PubChem CID111383766
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC NameN-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)NCc1ccccc1
InChIInChI=1S/C18H29N5O2/c1-5-19-17(22-13-16(25)23-18(2,3)4)21-12-15(24)20-11-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H,20,24)(H,23,25)(H2,19,21,22)
InChIKeyCKYNSYNZJQBDGE-UHFFFAOYSA-N
XLogP0.77
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.77
H-Bond Donors ≤ 54
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-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364637
N-benzyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 110965255
N-tert-butyl-2-[[ethylamino-[(2-hydroxy-2,3-diphenylpropyl)amino]methylidene]amino]acetamide
CID 111518749
2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111383862
N-tert-butyl-2-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111171748
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide
CID 111385910
N-benzyl-3-[bis(ethylamino)methylideneamino]propanamide
CID 110916950
N-benzyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]acetamide
CID 111552344
N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382924
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384751

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide (CID 111383766) is N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide?
The InChIKey is CKYNSYNZJQBDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-5-19-17(22-13-16(25)23-18(2,3)4)21-12-15(24)20-11-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H,20,24)(H,23,25)(H2,19,21,22).
What are the key properties of N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide?
N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide has a molecular weight of 347.46 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).