4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid

C17H31N3O3 — CID 146471332

IUPAC4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESCO/N=C(\C(C)C)C1CCN(C2CCCN(C(=O)O)CC2)CC1
InChIInChI=1S/C17H31N3O3/c1-13(2)16(18-23-3)14-6-10-19(11-7-14)15-5-4-9-20(12-8-15)17(21)22/h13-15H,4-12H2,1-3H3,(H,21,22)/b18-16+
InChIKeyUBEVEAKQWCHPAY-FBMGVBCBSA-N
MW325.45 g/mol
LogP2.89
Rot. Bonds4

About 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid

4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid (PubChem CID 146471332) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid
PubChem CID146471332
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESCO/N=C(\C(C)C)C1CCN(C2CCCN(C(=O)O)CC2)CC1
InChIInChI=1S/C17H31N3O3/c1-13(2)16(18-23-3)14-6-10-19(11-7-14)15-5-4-9-20(12-8-15)17(21)22/h13-15H,4-12H2,1-3H3,(H,21,22)/b18-16+
InChIKeyUBEVEAKQWCHPAY-FBMGVBCBSA-N
XLogP2.89
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-C-chloro-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid
CID 174905221
ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125813
ethyl 4-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125815
ethyl 4-[4-[(Z)-C-cyano-N-propan-2-yloxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129104687
(4S)-4-(4-pyrazol-1-ylpiperidin-1-yl)azepane-1-carboxylic acid
CID 90333637
1-(1-cyclopentylpiperidin-4-yl)azepane;oxalic acid
CID 17369286
4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624
ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 144680391
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
ethyl formate;(E)-N-methoxy-1-[1-(1-methylazepan-4-yl)piperidin-4-yl]ethanimine
CID 145306153
ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
CID 145306139

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The IUPAC name of 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid (CID 146471332) is 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid is CO/N=C(\C(C)C)C1CCN(C2CCCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid?
The InChIKey is UBEVEAKQWCHPAY-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-13(2)16(18-23-3)14-6-10-19(11-7-14)15-5-4-9-20(12-8-15)17(21)22/h13-15H,4-12H2,1-3H3,(H,21,22)/b18-16+.
What are the key properties of 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid?
4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylic acid is sourced from PubChem (CID 146471332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).