N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

C18H28IN5O — CID 111384718

IUPACN-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H27N5O.HI/c1-5-19-17(21-12-16(24)23-18(2,3)4)20-11-14-10-13-8-6-7-9-15(13)22-14;/h6-10,22H,5,11-12H2,1-4H3,(H,23,24)(H2,19,20,21);1H
InChIKeyDZAVOVIKHWHGCQ-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.76
Rot. Bonds5

About N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111384718) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111384718
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C18H27N5O.HI/c1-5-19-17(21-12-16(24)23-18(2,3)4)20-11-14-10-13-8-6-7-9-15(13)22-14;/h6-10,22H,5,11-12H2,1-4H3,(H,23,24)(H2,19,20,21);1H
InChIKeyDZAVOVIKHWHGCQ-UHFFFAOYSA-N
XLogP2.76
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.76
H-Bond Donors ≤ 54
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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Related Compounds

2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365316
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473466
1-ethyl-2-(1H-indol-2-ylmethyl)-3-propan-2-ylguanidine
CID 111126946
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948477
N-tert-butyl-2-(1H-indol-2-yl)acetamide
CID 3274953
N-tert-butyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110969575
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(1H-indol-2-ylmethyl)guanidine
CID 109419950
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine
CID 111247251
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384967
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383122
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111384718) is N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1cc2ccccc2[nH]1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is DZAVOVIKHWHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-5-19-17(21-12-16(24)23-18(2,3)4)20-11-14-10-13-8-6-7-9-15(13)22-14;/h6-10,22H,5,11-12H2,1-4H3,(H,23,24)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-(1H-indol-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).