N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide

C22H38N6O — CID 111942085

IUPACN,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCC(=O)N(CC)CC
InChIInChI=1S/C22H38N6O/c1-5-23-22(24-13-10-21(29)27(6-2)7-3)26-17-19-8-9-20(25-16-19)28-14-11-18(4)12-15-28/h8-9,16,18H,5-7,10-15,17H2,1-4H3,(H2,23,24,26)
InChIKeyOTXQZPWKEPIDIQ-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.63
Rot. Bonds9

About N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide

N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide (PubChem CID 111942085) has the molecular formula C22H38N6O and a molecular weight of 402.59 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide
PubChem CID111942085
Molecular FormulaC22H38N6O
Molecular Weight402.59 g/mol
Exact Mass402.31
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCC(=O)N(CC)CC
InChIInChI=1S/C22H38N6O/c1-5-23-22(24-13-10-21(29)27(6-2)7-3)26-17-19-8-9-20(25-16-19)28-14-11-18(4)12-15-28/h8-9,16,18H,5-7,10-15,17H2,1-4H3,(H2,23,24,26)
InChIKeyOTXQZPWKEPIDIQ-UHFFFAOYSA-N
XLogP2.63
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.63
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,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942084
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416008
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187853
1-cyclopentyl-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110989623
1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111869931
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629276
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629275
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146334
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111653711
1-ethyl-3-(3-methylbutan-2-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000296
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111279280
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388118

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide (CID 111942085) is N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide?
The InChIKey is OTXQZPWKEPIDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O/c1-5-23-22(24-13-10-21(29)27(6-2)7-3)26-17-19-8-9-20(25-16-19)28-14-11-18(4)12-15-28/h8-9,16,18H,5-7,10-15,17H2,1-4H3,(H2,23,24,26).
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide?
N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide has a molecular weight of 402.59 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111942085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).