N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

C19H31IN4O — CID 111378787

IUPACN-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCC/N=C(/NC1CC1c1ccccc1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C19H30N4O.HI/c1-6-20-18(23(5)13-17(24)22-19(2,3)4)21-16-12-15(16)14-10-8-7-9-11-14;/h7-11,15-16H,6,12-13H2,1-5H3,(H,20,21)(H,22,24);1H
InChIKeySSOQNLPLXSBMSW-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.97
Rot. Bonds5

About N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111378787) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111378787
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC NameN-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCC/N=C(/NC1CC1c1ccccc1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C19H30N4O.HI/c1-6-20-18(23(5)13-17(24)22-19(2,3)4)21-16-12-15(16)14-10-8-7-9-11-14;/h7-11,15-16H,6,12-13H2,1-5H3,(H,20,21)(H,22,24);1H
InChIKeySSOQNLPLXSBMSW-UHFFFAOYSA-N
XLogP2.97
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111378787) is N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is CC/N=C(/NC1CC1c1ccccc1)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is SSOQNLPLXSBMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-6-20-18(23(5)13-17(24)22-19(2,3)4)21-16-12-15(16)14-10-8-7-9-11-14;/h7-11,15-16H,6,12-13H2,1-5H3,(H,20,21)(H,22,24);1H.
What are the key properties of N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-ethyl-N-(2-phenylcyclopropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111378787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).