N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C18H33IN6O — CID 111382651

IUPACN-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCC(=O)NC(C)(C)C)cn1.I
InChIInChI=1S/C18H32N6O.HI/c1-7-24(8-2)15-10-9-14(11-20-15)12-21-17(19-6)22-13-16(25)23-18(3,4)5;/h9-11H,7-8,12-13H2,1-6H3,(H,23,25)(H2,19,21,22);1H
InChIKeyGMTVQHWRDWGHEX-UHFFFAOYSA-N
MW476.41 g/mol
LogP2.13
Rot. Bonds7

About N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111382651) has the molecular formula C18H33IN6O and a molecular weight of 476.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111382651
Molecular FormulaC18H33IN6O
Molecular Weight476.41 g/mol
Exact Mass476.18
IUPAC NameN-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN(CC)c1ccc(CN/C(=N/C)NCC(=O)NC(C)(C)C)cn1.I
InChIInChI=1S/C18H32N6O.HI/c1-7-24(8-2)15-10-9-14(11-20-15)12-21-17(19-6)22-13-16(25)23-18(3,4)5;/h9-11H,7-8,12-13H2,1-6H3,(H,23,25)(H2,19,21,22);1H
InChIKeyGMTVQHWRDWGHEX-UHFFFAOYSA-N
XLogP2.13
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952107
N-tert-butyl-2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385285
tert-butyl N-[2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885063
tert-butyl N-[3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887139
tert-butyl 3-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466703
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111382654
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939102
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111382644
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111383520
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170748

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111382651) is N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is CCN(CC)c1ccc(CN/C(=N/C)NCC(=O)NC(C)(C)C)cn1.I.
What is the InChIKey of N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is GMTVQHWRDWGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O.HI/c1-7-24(8-2)15-10-9-14(11-20-15)12-21-17(19-6)22-13-16(25)23-18(3,4)5;/h9-11H,7-8,12-13H2,1-6H3,(H,23,25)(H2,19,21,22);1H.
What are the key properties of N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 476.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[6-(diethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111382651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).