N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H34IN5O — CID 111364944

IUPACN,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H33N5O.HI/c1-17(2)13-22-21(24-15-20(27)25(3)4)23-14-18-7-9-19(10-8-18)16-26-11-5-6-12-26;/h7-10H,1,5-6,11-16H2,2-4H3,(H2,22,23,24);1H
InChIKeyDRMRGDPNMSRXMU-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.60
Rot. Bonds8

About N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111364944) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111364944
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC NameN,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C21H33N5O.HI/c1-17(2)13-22-21(24-15-20(27)25(3)4)23-14-18-7-9-19(10-8-18)16-26-11-5-6-12-26;/h7-10H,1,5-6,11-16H2,2-4H3,(H2,22,23,24);1H
InChIKeyDRMRGDPNMSRXMU-UHFFFAOYSA-N
XLogP2.60
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.60
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111751711
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366111
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363882
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363748
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038844
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111231946
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410969
1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111035331

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111364944) is N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is DRMRGDPNMSRXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-17(2)13-22-21(24-15-20(27)25(3)4)23-14-18-7-9-19(10-8-18)16-26-11-5-6-12-26;/h7-10H,1,5-6,11-16H2,2-4H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111364944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).