2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C20H34IN5O — CID 111317815

IUPAC2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-16(2)25-13-10-18(11-14-25)24-20(21-3)23-15-19(26)22-12-9-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H
InChIKeyYEOQDSUOAWBZGB-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.00
Rot. Bonds7

About 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111317815) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111317815
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-16(2)25-13-10-18(11-14-25)24-20(21-3)23-15-19(26)22-12-9-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H
InChIKeyYEOQDSUOAWBZGB-UHFFFAOYSA-N
XLogP2.00
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.00
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

2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111316874
N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111316338
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319159
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111317966
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765562
N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111316939
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111319163
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316311
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111838030
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111316687

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111317815) is 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCc1ccccc1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is YEOQDSUOAWBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-16(2)25-13-10-18(11-14-25)24-20(21-3)23-15-19(26)22-12-9-17-7-5-4-6-8-17;/h4-8,16,18H,9-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111317815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).