N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide

C21H38IN5O2 — CID 111384400

IUPACN-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C21H37N5O2.HI/c1-7-22-20(24-16-19(27)25-21(2,3)4)23-15-17-9-11-18(12-10-17)28-14-8-13-26(5)6;/h9-12H,7-8,13-16H2,1-6H3,(H,25,27)(H2,22,23,24);1H
InChIKeyDZEAJRPTXAMYII-UHFFFAOYSA-N
MW519.47 g/mol
LogP2.60
Rot. Bonds10

About N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111384400) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111384400
Molecular FormulaC21H38IN5O2
Molecular Weight519.47 g/mol
Exact Mass519.21
IUPAC NameN-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C21H37N5O2.HI/c1-7-22-20(24-16-19(27)25-21(2,3)4)23-15-17-9-11-18(12-10-17)28-14-8-13-26(5)6;/h9-12H,7-8,13-16H2,1-6H3,(H,25,27)(H2,22,23,24);1H
InChIKeyDZEAJRPTXAMYII-UHFFFAOYSA-N
XLogP2.60
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365056
N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385297
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976212
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111750013
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842493
ethyl 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111382880
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111383602
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236308
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970690
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663751

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111384400) is N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is DZEAJRPTXAMYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-7-22-20(24-16-19(27)25-21(2,3)4)23-15-17-9-11-18(12-10-17)28-14-8-13-26(5)6;/h9-12H,7-8,13-16H2,1-6H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.60, 10 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'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).