N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide

C19H33IN4O2 — CID 111502662

IUPACN-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-14-9-8-10-16(11-14)25-15(2)12-21-18(20-6)23(7)13-17(24)22-19(3,4)5;/h8-11,15H,12-13H2,1-7H3,(H,20,21)(H,22,24);1H
InChIKeyOJKGINRLZMDEKM-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.80
Rot. Bonds6

About N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111502662) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111502662
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC NameN-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-14-9-8-10-16(11-14)25-15(2)12-21-18(20-6)23(7)13-17(24)22-19(3,4)5;/h8-11,15H,12-13H2,1-7H3,(H,20,21)(H,22,24);1H
InChIKeyOJKGINRLZMDEKM-UHFFFAOYSA-N
XLogP2.80
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111502668
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide
CID 111378772
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111788740
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111493859
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
3-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111685705
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685619
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]-methylamino]-N-tert-butylacetamide;hydroiodide
CID 111977466
2-amino-2-methyl-N-[2-(3-methylphenoxy)propyl]pentanamide
CID 119804958

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111502662) is N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(C)Oc1cccc(C)c1)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is OJKGINRLZMDEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-14-9-8-10-16(11-14)25-15(2)12-21-18(20-6)23(7)13-17(24)22-19(3,4)5;/h8-11,15H,12-13H2,1-7H3,(H,20,21)(H,22,24);1H.
What are the key properties of N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[methyl-[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111502662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).