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

C20H30N4O3 — CID 109381682

IUPACN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)N(C)CC1CCOC1
InChIInChI=1S/C20H30N4O3/c1-21-20(24(2)13-16-8-10-26-14-16)22-12-15-5-3-6-17(11-15)23-19(25)18-7-4-9-27-18/h3,5-6,11,16,18H,4,7-10,12-14H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyVNULAEUDJGHLNY-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.85
Rot. Bonds6

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

N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 109381682) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID109381682
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)N(C)CC1CCOC1
InChIInChI=1S/C20H30N4O3/c1-21-20(24(2)13-16-8-10-26-14-16)22-12-15-5-3-6-17(11-15)23-19(25)18-7-4-9-27-18/h3,5-6,11,16,18H,4,7-10,12-14H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyVNULAEUDJGHLNY-UHFFFAOYSA-N
XLogP1.85
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.85
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
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109384749
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-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111294838
N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111646675
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111259068

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 109381682) is N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)N(C)CC1CCOC1.
What is the InChIKey of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is VNULAEUDJGHLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-21-20(24(2)13-16-8-10-26-14-16)22-12-15-5-3-6-17(11-15)23-19(25)18-7-4-9-27-18/h3,5-6,11,16,18H,4,7-10,12-14H2,1-2H3,(H,21,22)(H,23,25).
What are the key properties of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 109381682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).