N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H33IN4O2 — CID 111605828

IUPACN-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC(C)(C)OC)cc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-14(2)23-17(24)16-10-8-15(9-11-16)12-21-18(20-5)22-13-19(3,4)25-6;/h8-11,14H,7,12-13H2,1-6H3,(H,23,24)(H2,20,21,22);1H
InChIKeyGXDVACFDHDOTHX-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.92
Rot. Bonds8

About N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111605828) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111605828
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC NameN-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC(C)(C)OC)cc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-14(2)23-17(24)16-10-8-15(9-11-16)12-21-18(20-5)22-13-19(3,4)25-6;/h8-11,14H,7,12-13H2,1-6H3,(H,23,24)(H2,20,21,22);1H
InChIKeyGXDVACFDHDOTHX-UHFFFAOYSA-N
XLogP2.92
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-ethyl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111607541
N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111319999
N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
N-butan-2-yl-4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873620
N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
CID 111225317
N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111200374
N-butan-2-yl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111405184
N-butan-2-yl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977787
N-[4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111605032
N-butan-2-yl-4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111215469
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605168
N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110968851

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111605828) is N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC(C)NC(=O)c1ccc(CN/C(=N/C)NCC(C)(C)OC)cc1.I.
What is the InChIKey of N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is GXDVACFDHDOTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-7-14(2)23-17(24)16-10-8-15(9-11-16)12-21-18(20-5)22-13-19(3,4)25-6;/h8-11,14H,7,12-13H2,1-6H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111605828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).