2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide

C19H31N5O2 — CID 109384749

IUPAC2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)N(C)CC1CCOC1
InChIInChI=1S/C19H31N5O2/c1-20-19(24(4)12-16-8-9-26-14-16)21-11-15-6-5-7-17(10-15)22-18(25)13-23(2)3/h5-7,10,16H,8-9,11-14H2,1-4H3,(H,20,21)(H,22,25)
InChIKeyGDRHCXIORSMQMC-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.23
Rot. Bonds7

About 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 109384749) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID109384749
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)N(C)CC1CCOC1
InChIInChI=1S/C19H31N5O2/c1-20-19(24(4)12-16-8-9-26-14-16)21-11-15-6-5-7-17(10-15)22-18(25)13-23(2)3/h5-7,10,16H,8-9,11-14H2,1-4H3,(H,20,21)(H,22,25)
InChIKeyGDRHCXIORSMQMC-UHFFFAOYSA-N
XLogP1.23
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 109384691
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109382309
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 109385270
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 109381682
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
N-[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109386551
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221
1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382384
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131
1-[[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 109383066
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111274933

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide (CID 109384749) is 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide is C/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)N(C)CC1CCOC1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is GDRHCXIORSMQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-20-19(24(4)12-16-8-9-26-14-16)21-11-15-6-5-7-17(10-15)22-18(25)13-23(2)3/h5-7,10,16H,8-9,11-14H2,1-4H3,(H,20,21)(H,22,25).
What are the key properties of 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 361.49 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 109384749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).