N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide

C22H36N4O2 — CID 111942119

IUPACN,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCC(=O)N(CC)CC
InChIInChI=1S/C22H36N4O2/c1-4-23-21(24-15-12-20(27)26(5-2)6-3)25-18-22(13-16-28-17-14-22)19-10-8-7-9-11-19/h7-11H,4-6,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyGVDMDUBBLHYDCD-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.55
Rot. Bonds9

About N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide

N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111942119) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111942119
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCC(=O)N(CC)CC
InChIInChI=1S/C22H36N4O2/c1-4-23-21(24-15-12-20(27)26(5-2)6-3)25-18-22(13-16-28-17-14-22)19-10-8-7-9-11-19/h7-11H,4-6,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyGVDMDUBBLHYDCD-UHFFFAOYSA-N
XLogP2.55
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.55
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

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111356639
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198438
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111701208
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide (CID 111942119) is N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NCCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is GVDMDUBBLHYDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-4-23-21(24-15-12-20(27)26(5-2)6-3)25-18-22(13-16-28-17-14-22)19-10-8-7-9-11-19/h7-11H,4-6,12-18H2,1-3H3,(H2,23,24,25).
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide?
N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 388.56 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[(4-phenyloxan-4-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111942119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).