ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol

C20H39N3O3 — CID 145306139

IUPACethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
SMILESCC(C)O.[H]/N=C(\CC)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C17H31N3O2.C3H8O/c1-3-16(18)14-7-11-19(12-8-14)15-6-5-10-20(13-9-15)17(21)22-4-2;1-3(2)4/h14-15,18H,3-13H2,1-2H3;3-4H,1-2H3/b18-16+;
InChIKeyRHWBUMSZPQQXNI-HYNBPGMHSA-N
MW369.55 g/mol
LogP3.53
Rot. Bonds4

About ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol

ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol (PubChem CID 145306139) has the molecular formula C20H39N3O3 and a molecular weight of 369.55 g/mol. Its IUPAC name is ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol.

Molecular Properties

Compound Nameethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
PubChem CID145306139
Molecular FormulaC20H39N3O3
Molecular Weight369.55 g/mol
Exact Mass369.30
IUPAC Nameethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
SMILESCC(C)O.[H]/N=C(\CC)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C17H31N3O2.C3H8O/c1-3-16(18)14-7-11-19(12-8-14)15-6-5-10-20(13-9-15)17(21)22-4-2;1-3(2)4/h14-15,18H,3-13H2,1-2H3;3-4H,1-2H3/b18-16+;
InChIKeyRHWBUMSZPQQXNI-HYNBPGMHSA-N
XLogP3.53
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
CID 167180594
ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 144680391
ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
CID 145306160
ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 145306147
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125813
ethyl 4-[4-(N-methyl-C-propylcarbonimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 146626108
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
ethyl 4-[4-[(Z)-C-cyano-N-propan-2-yloxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129104687
ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol?
The IUPAC name of ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol (CID 145306139) is ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol.
What is the SMILES notation for ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol?
The canonical SMILES for ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol is CC(C)O.[H]/N=C(\CC)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol?
The InChIKey is RHWBUMSZPQQXNI-HYNBPGMHSA-N. The full InChI is InChI=1S/C17H31N3O2.C3H8O/c1-3-16(18)14-7-11-19(12-8-14)15-6-5-10-20(13-9-15)17(21)22-4-2;1-3(2)4/h14-15,18H,3-13H2,1-2H3;3-4H,1-2H3/b18-16+;.
What are the key properties of ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol?
ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol has a molecular weight of 369.55 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol is sourced from PubChem (CID 145306139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).