formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide

C19H37N3O6 — CID 154912664

IUPACformic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide
SMILESCN1CCC(OCCCNC(=O)C2CCCCCN2C)CC1.O=CO.O=CO
InChIInChI=1S/C17H33N3O2.2CH2O2/c1-19-12-8-15(9-13-19)22-14-6-10-18-17(21)16-7-4-3-5-11-20(16)2;2*2-1-3/h15-16H,3-14H2,1-2H3,(H,18,21);2*1H,(H,2,3)
InChIKeyJJVDBWITTTVDHZ-UHFFFAOYSA-N
MW403.52 g/mol
LogP0.88
Rot. Bonds6

About formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide

formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide (PubChem CID 154912664) has the molecular formula C19H37N3O6 and a molecular weight of 403.52 g/mol. Its IUPAC name is formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide.

Molecular Properties

Compound Nameformic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide
PubChem CID154912664
Molecular FormulaC19H37N3O6
Molecular Weight403.52 g/mol
Exact Mass403.27
IUPAC Nameformic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide
SMILESCN1CCC(OCCCNC(=O)C2CCCCCN2C)CC1.O=CO.O=CO
InChIInChI=1S/C17H33N3O2.2CH2O2/c1-19-12-8-15(9-13-19)22-14-6-10-18-17(21)16-7-4-3-5-11-20(16)2;2*2-1-3/h15-16H,3-14H2,1-2H3,(H,18,21);2*1H,(H,2,3)
InChIKeyJJVDBWITTTVDHZ-UHFFFAOYSA-N
XLogP0.88
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpiperidin-2-yl)-N-[3-(1-methylpiperidin-4-yl)oxypropyl]acetamide
CID 122565628
4-[(1-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 110837340
1-methyl-N-(3-phenylsulfanylpropyl)azepane-2-carboxamide
CID 72913227
N-(3-cyclohexyloxypropyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 72901488
(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
CID 97209651
1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide
CID 143354246
N-(3-cyclohexyloxypropyl)-1-methylpiperidin-4-amine
CID 28720054
N-butyl-1-methylpyrrolidine-2-carboxamide;ethane;formaldehyde
CID 142213067
2-(dimethylcarbamoylamino)-N-[3-(1-methylpiperidin-4-yl)oxypropyl]acetamide
CID 122564451
N-methyl-3-(1-methylpiperidin-4-yl)oxypropan-1-amine
CID 62442293
(2S)-1-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 139684981
N-(3-piperidin-4-yloxypropyl)cycloheptanecarboxamide
CID 63869278

Frequently Asked Questions

What is the IUPAC name of formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide?
The IUPAC name of formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide (CID 154912664) is formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide.
What is the SMILES notation for formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide?
The canonical SMILES for formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide is CN1CCC(OCCCNC(=O)C2CCCCCN2C)CC1.O=CO.O=CO.
What is the InChIKey of formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide?
The InChIKey is JJVDBWITTTVDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.2CH2O2/c1-19-12-8-15(9-13-19)22-14-6-10-18-17(21)16-7-4-3-5-11-20(16)2;2*2-1-3/h15-16H,3-14H2,1-2H3,(H,18,21);2*1H,(H,2,3).
What are the key properties of formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide?
formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide has a molecular weight of 403.52 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide is sourced from PubChem (CID 154912664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).