3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide

C24H38N4O3 — CID 109449779

IUPAC3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)N2CCC(OCC3CCCCO3)CC2)c1
InChIInChI=1S/C24H38N4O3/c1-3-12-26-23(29)20-8-6-7-19(16-20)17-27-24(25-2)28-13-10-21(11-14-28)31-18-22-9-4-5-15-30-22/h6-8,16,21-22H,3-5,9-15,17-18H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyDBNXNXAEWYMFSK-UHFFFAOYSA-N
MW430.59 g/mol
LogP2.95
Rot. Bonds8

About 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide

3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide (PubChem CID 109449779) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
PubChem CID109449779
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)N2CCC(OCC3CCCCO3)CC2)c1
InChIInChI=1S/C24H38N4O3/c1-3-12-26-23(29)20-8-6-7-19(16-20)17-27-24(25-2)28-13-10-21(11-14-28)31-18-22-9-4-5-15-30-22/h6-8,16,21-22H,3-5,9-15,17-18H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyDBNXNXAEWYMFSK-UHFFFAOYSA-N
XLogP2.95
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.95
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

3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109447434
N-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 109447915
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 109446893
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109450145
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448866
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447415
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109450144
2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109447206
N,N-dimethyl-3-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109448746
N-[[3-(3-methoxypropoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446640
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[4-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 109446873

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide (CID 109449779) is 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CN/C(=N/C)N2CCC(OCC3CCCCO3)CC2)c1.
What is the InChIKey of 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide?
The InChIKey is DBNXNXAEWYMFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-3-12-26-23(29)20-8-6-7-19(16-20)17-27-24(25-2)28-13-10-21(11-14-28)31-18-22-9-4-5-15-30-22/h6-8,16,21-22H,3-5,9-15,17-18H2,1-2H3,(H,25,27)(H,26,29).
What are the key properties of 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide?
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide has a molecular weight of 430.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 109449779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).