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

C22H34N4O2 — CID 109384691

IUPACN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCCC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C22H34N4O2/c1-23-22(26(2)15-18-11-12-28-16-18)24-14-17-7-6-10-20(13-17)25-21(27)19-8-4-3-5-9-19/h6-7,10,13,18-19H,3-5,8-9,11-12,14-16H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyHJFOGFJWECFCKL-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.25
Rot. Bonds6

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

N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide (PubChem CID 109384691) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
PubChem CID109384691
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC NameN-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCCC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C22H34N4O2/c1-23-22(26(2)15-18-11-12-28-16-18)24-14-17-7-6-10-20(13-17)25-21(27)19-8-4-3-5-9-19/h6-7,10,13,18-19H,3-5,8-9,11-12,14-16H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyHJFOGFJWECFCKL-UHFFFAOYSA-N
XLogP3.25
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.25
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'}

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Related Compounds

N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 109381682
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
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221
N-[3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111159717
1-[[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 109383066
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 109496199
N-[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109386551
N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]morpholine-3-carboxamide
CID 119738923
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide (CID 109384691) is N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide is C/N=C(/NCc1cccc(NC(=O)C2CCCCC2)c1)N(C)CC1CCOC1.
What is the InChIKey of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide?
The InChIKey is HJFOGFJWECFCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-23-22(26(2)15-18-11-12-28-16-18)24-14-17-7-6-10-20(13-17)25-21(27)19-8-4-3-5-9-19/h6-7,10,13,18-19H,3-5,8-9,11-12,14-16H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide?
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide has a molecular weight of 386.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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]cyclohexanecarboxamide is sourced from PubChem (CID 109384691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).