N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H37IN4O3 — CID 111408658

IUPACN-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1cccc(C(=O)NC(C)(C)C)c1.I
InChIInChI=1S/C22H36N4O3.HI/c1-22(2,3)26-20(27)18-9-5-8-17(14-18)15-25-21(23-4)24-11-7-12-28-16-19-10-6-13-29-19;/h5,8-9,14,19H,6-7,10-13,15-16H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyKLNOYEUMPFWZIB-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.08
Rot. Bonds9

About N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111408658) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111408658
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC NameN-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1cccc(C(=O)NC(C)(C)C)c1.I
InChIInChI=1S/C22H36N4O3.HI/c1-22(2,3)26-20(27)18-9-5-8-17(14-18)15-25-21(23-4)24-11-7-12-28-16-19-10-6-13-29-19;/h5,8-9,14,19H,6-7,10-13,15-16H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyKLNOYEUMPFWZIB-UHFFFAOYSA-N
XLogP3.08
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.08
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

3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 110973665
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111776747
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111408131
1-[(3-butoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409730
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407911
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111947134
3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111128748
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111407659
2-methyl-N-[3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111408841
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111947135
N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111642389
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111408658) is N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1cccc(C(=O)NC(C)(C)C)c1.I.
What is the InChIKey of N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is KLNOYEUMPFWZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-22(2,3)26-20(27)18-9-5-8-17(14-18)15-25-21(23-4)24-11-7-12-28-16-19-10-6-13-29-19;/h5,8-9,14,19H,6-7,10-13,15-16H2,1-4H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111408658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).